material

MnCO3
ID:

mp-18814
DOI:

10.17188/1193512

Tags: High pressure experimental phase Manganese carbonate Rhodochrosite

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
AFM
Formation Energy / Atom
-2.026 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
3.56 g/cm3

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

Decomposes To
Stable
Band Gap
3.252 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 80867 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 60.9
C (mp-48) <0 0 1> <0 0 1> 0.001 142.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.004 264.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.005 142.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.005 182.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 182.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.008 264.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 264.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.013 182.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.016 162.4
C (mp-66) <1 1 1> <0 0 1> 0.018 264.0
CdS (mp-672) <0 0 1> <0 0 1> 0.019 60.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.027 142.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.030 264.0
Mg (mp-153) <0 0 1> <0 0 1> 0.036 60.9
InP (mp-20351) <1 1 1> <0 0 1> 0.038 60.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.039 101.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.044 308.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.053 264.0
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.053 318.5
GaTe (mp-542812) <0 0 1> <0 0 1> 0.058 304.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.071 365.5
GaN (mp-804) <1 0 0> <1 0 0> 0.075 154.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.081 264.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.082 60.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.082 60.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.084 182.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.087 365.5
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.096 304.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.109 264.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.110 20.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.111 264.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.118 243.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.128 101.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.134 154.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.135 182.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.143 162.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.144 154.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.148 264.0
AlN (mp-661) <1 0 1> <0 0 1> 0.157 264.0
C (mp-48) <1 0 1> <1 0 1> 0.197 79.6
CdS (mp-672) <1 0 1> <1 1 0> 0.204 133.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.208 142.1
C (mp-48) <1 1 1> <1 1 0> 0.212 133.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.221 223.4
C (mp-48) <1 0 0> <1 0 0> 0.223 77.0
C (mp-48) <1 1 0> <1 1 0> 0.224 133.4
BN (mp-984) <1 1 0> <0 0 1> 0.232 264.0
Ag (mp-124) <1 1 1> <0 0 1> 0.235 264.0
Mg (mp-153) <1 0 0> <0 0 1> 0.240 284.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
199 83 65 14 0 0
83 199 65 -14 0 0
65 65 114 0 0 0
14 -14 0 38 0 0
0 0 0 0 38 14
0 0 0 0 14 58
Compliance Tensor Sij (10-12Pa-1)
7.1 -2.3 -2.7 -3.5 0 0
-2.3 7.1 -2.7 3.5 0 0
-2.7 -2.7 11.9 0 0 0
-3.5 3.5 0 28.6 0 0
0 0 0 0 28.6 -7
0 0 0 0 -7 18.9
Shear Modulus GV
47 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.46 -0.00 -0.00
-0.00 3.46 0.00
-0.00 0.00 2.65
Dielectric Tensor εij (total)
9.49 -0.00 -0.00
-0.00 9.49 0.00
-0.00 0.00 7.71
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.19
Polycrystalline dielectric constant εpoly
(total)
8.89
Refractive Index n
1.79
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCO3 (mp-9812) 0.0537 0.000 3
MgCO3 (mp-5348) 0.0636 0.000 3
LiNO3 (mp-8180) 0.0310 0.000 3
FeCO3 (mp-909679) 0.0400 0.000 3
MnCO3 (mp-818781) 0.0023 0.000 3
LiMn(CO3)2 (mp-769558) 0.1642 0.177 4
LiV(CO3)2 (mp-762019) 0.2109 0.000 4
LiCo(CO3)2 (mp-769645) 0.2259 0.019 4
LiFe(CO3)2 (mp-768029) 0.2183 0.000 4
MgSn(BO3)2 (mp-11715) 0.1981 0.000 4
SiH12C2(NF)6 (mp-697253) 0.7041 0.000 5
TiH12C2(NF)6 (mp-696940) 0.7496 0.000 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

10.1016/j.actamat.2010.08.038
Zn1xMnxGeN2 (x=0, 0.001, 0.002, 0.004, 0.006, 0.008, 0.01, 0.03) powders were prepared via GRN reaction. The raw materials were GeO2 (99.999%), analytical reagent grade ZnO and MnCO3. The mixtures [...]
10.1016/j.actamat.2014.04.069
Mn-doped In2O3 nanowires and elongated microstructures were synthesized onto In2O3 ceramic substrates by a thermal evaporation method. The substrates were previously prepared by compacting In2O3 powde [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MnCO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv C O
Final Energy/Atom
-7.9146 eV
Corrected Energy
-86.6036 eV
Uncorrected energy = -79.1456 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV Corrected energy = -86.6036 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 196045
  • 196046
  • 196017
  • 196033
  • 196032
  • 196018
  • 196030
  • 196049
  • 196034
  • 196022
  • 196042
  • 196029
  • 196043
  • 196037
  • 196015
  • 196048
  • 196041
  • 196047
  • 196021
  • 196036
  • 196051
  • 196044
  • 196023
  • 196040
  • 196013
  • 196039
  • 196050
  • 196020
  • 196052
  • 196035
  • 196019
  • 196014
  • 196031
  • 196016
  • 196038
  • 37242
  • 80867
  • 100677
  • 80868
  • 28556
Submitted by
User remarks:
  • High pressure experimental phase
  • Manganese carbonate
  • Rhodochrosite

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)