material

CaCO3
ID:

mp-3953
DOI:

10.17188/1207669

Tags: High pressure experimental phase Calcite Calcium carbonate

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.699 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
2.61 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
5.050 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 16710 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 88.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 66.3
C (mp-66) <1 1 1> <0 0 1> 0.001 22.1
CdS (mp-672) <0 0 1> <0 0 1> 0.001 199.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 66.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.006 154.7
Si (mp-149) <1 1 1> <0 0 1> 0.007 154.7
SiC (mp-8062) <1 0 0> <1 1 1> 0.009 152.6
C (mp-66) <1 0 0> <1 0 1> 0.012 90.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.014 199.0
BN (mp-984) <1 0 1> <0 0 1> 0.023 243.2
BN (mp-984) <1 0 0> <0 0 1> 0.026 154.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.026 66.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.034 353.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.034 261.6
AlN (mp-661) <0 0 1> <0 0 1> 0.036 265.3
AlN (mp-661) <1 0 0> <1 0 0> 0.040 174.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.041 66.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.042 199.0
BN (mp-984) <0 0 1> <0 0 1> 0.048 22.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.050 66.3
AlN (mp-661) <1 0 1> <0 0 1> 0.052 375.8
InAs (mp-20305) <1 0 0> <1 1 0> 0.054 151.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.056 66.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.057 66.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.058 265.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.059 353.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.061 151.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.064 66.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.067 22.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.074 353.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.074 287.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.079 287.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.093 261.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.098 87.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.103 199.0
GaN (mp-804) <1 0 1> <0 0 1> 0.105 287.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.106 287.4
GaN (mp-804) <1 0 0> <0 0 1> 0.107 353.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.119 375.8
Ag (mp-124) <1 1 1> <0 0 1> 0.119 88.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.121 287.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.123 309.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.129 287.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.129 154.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.132 154.7
Cu (mp-30) <1 1 0> <1 0 0> 0.134 261.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.138 154.7
BN (mp-984) <1 1 0> <0 0 1> 0.147 66.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.147 287.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
147 57 54 17 0 0
57 147 54 -17 0 0
54 54 85 0 0 0
17 -17 0 32 0 0
0 0 0 0 32 17
0 0 0 0 17 45
Compliance Tensor Sij (10-12Pa-1)
10.7 -3.3 -4.7 -7.5 0 0
-3.3 10.7 -4.7 7.5 0 0
-4.7 -4.7 17.6 0 0 0
-7.5 7.5 0 39.3 0 0
0 0 0 0 39.3 -15
0 0 0 0 -15 28.1
Shear Modulus GV
36 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.92 0.00 0.00
0.00 2.92 0.00
0.00 0.00 2.32
Dielectric Tensor εij (total)
9.00 0.00 0.00
0.00 9.00 0.00
0.00 0.00 7.33
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.72
Polycrystalline dielectric constant εpoly
(total)
8.44
Refractive Index n
1.65
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNO3 (mp-8180) 0.1007 0.000 3
CdCO3 (mp-4385) 0.0539 0.000 3
MnCO3 (mp-18814) 0.0962 0.000 3
NaNO3 (mp-4531) 0.0655 0.000 3
MnCO3 (mp-818781) 0.0979 0.000 3
LiMn(CO3)2 (mp-769558) 0.2150 0.177 4
LiV(CO3)2 (mp-762019) 0.2587 0.000 4
LiCo(CO3)2 (mp-769645) 0.2694 0.019 4
LiFe(CO3)2 (mp-768029) 0.2675 0.000 4
MgSn(BO3)2 (mp-11715) 0.2683 0.000 4
SiH12C2(NF)6 (mp-697253) 0.7065 0.000 5
NaCdH3(CO2)3 (mp-557366) 0.7263 0.107 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/app.32701
Silicon ester dispersants were prepared using transesterification between ethyl petroleum silicate and the alkyl alcohols by different molecular masses. The dispersants were used to modify calcium car [...]
10.1002/app.34863
HDPE, with a melt flow index (ASTM D 1238) of 0.8 g/10 min and grade Thai-Zex 5000S produced by Bangkok Polyethylene, Rayong, Thailand, was used. The material had a density of 0.954 g/cm3 (ASTM D 1505 [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CaCO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ca_sv C O
Final Energy/Atom
-7.4914 eV
Corrected Energy
-79.0363 eV
Uncorrected energy = -74.9143 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -79.0363 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 169913
  • 169931
  • 169914
  • 191854
  • 169925
  • 28827
  • 191853
  • 166365
  • 191857
  • 169928
  • 169919
  • 169932
  • 190276
  • 158472
  • 180349
  • 190275
  • 40112
  • 191859
  • 169924
  • 40107
  • 40543
  • 40544
  • 169918
  • 423567
  • 40548
  • 18164
  • 191860
  • 52151
  • 158258
  • 16710
  • 40546
  • 191861
  • 37241
  • 164935
  • 423568
  • 169927
  • 18166
  • 169933
  • 79674
  • 20179
  • 169923
  • 191868
  • 166364
  • 172232
  • 169926
  • 169929
  • 40114
  • 191858
  • 191856
  • 191852
  • 191865
  • 169930
  • 40116
  • 169915
  • 40113
  • 191867
  • 80869
  • 40545
  • 169921
  • 180348
  • 40115
  • 191866
  • 18165
  • 169917
  • 79673
  • 169922
  • 158257
  • 191862
  • 191864
  • 191855
  • 169920
  • 191863
  • 169916
  • 73446
Submitted by
User remarks:
  • Calcite
  • Calcium carbonate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)