material

Ge3(BiO3)4
ID:

mp-23560
DOI:

10.17188/1199593

Tags: High pressure experimental phase Bismuth germanate Tetrabismuth tris(germanate)

Material Details

Final Magnetic Moment
0.026 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
-1.942 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
6.83 g/cm3

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

Decomposes To
Stable
Band Gap
3.562 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
Crystal System
cubic

Electronic Structure

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]
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.000 196.9
BN (mp-984) <0 0 1> <1 1 1> 0.000 196.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 196.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.000 227.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.002 196.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 196.9
Al (mp-134) <1 1 1> <1 1 1> 0.006 196.9
Au (mp-81) <1 0 0> <1 0 0> 0.009 227.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.021 196.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.021 160.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.027 113.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.027 196.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.028 160.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.029 227.4
Ag (mp-124) <1 0 0> <1 0 0> 0.035 227.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.047 160.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.050 160.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.092 113.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.102 160.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.108 196.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.109 160.8
C (mp-48) <0 0 1> <1 0 0> 0.125 227.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.128 196.9
GaSb (mp-1156) <1 1 1> <1 1 1> 0.134 196.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.134 160.8
AlN (mp-661) <1 1 0> <1 1 0> 0.143 160.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.169 196.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.170 160.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.171 160.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.179 113.7
AlN (mp-661) <1 1 1> <1 0 0> 0.206 113.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.221 113.7
TiO2 (mp-390) <1 0 1> <1 1 0> 0.232 160.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.248 227.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.344 160.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.344 227.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.371 227.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.421 227.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.439 227.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
109 22 22 0 0 0
22 109 22 0 0 0
22 22 109 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
9.8 -1.6 -1.6 0 0 0
-1.6 9.8 -1.6 0 0 0
-1.6 -1.6 9.8 0 0 0
0 0 0 25.4 0 0
0 0 0 0 25.4 0
0 0 0 0 0 25.4
Shear Modulus GV
41 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Bi4(BO4)3 (mp-769052) 0.5223 0.082 3
Si3(BiO3)4 (mp-23331) 0.2537 0.000 3
CrPO4 (mp-31645) 0.5378 0.178 3
GaBiO3 (mp-558285) 0.5483 0.002 3
Na2MoO4 (mp-25068) 0.5681 0.018 3
LiFePO4 (mp-763758) 0.5495 0.065 4
LiNiPO4 (mp-765817) 0.5097 0.072 4
CdGe(BiO3)2 (mp-555027) 0.4977 0.000 4
CdGe(BiO3)2 (mp-554740) 0.5618 0.000 4
LiCoPO4 (mp-761732) 0.5708 0.070 4
FeCu4Re14(Mo3S20)2 (mp-682554) 0.7415 0.047 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ge_d Bi O
Final Energy/Atom
-6.1706 eV
Corrected Energy
-250.9711 eV
Uncorrected energy = -234.4831 eV Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV Corrected energy = -250.9711 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 39227
  • 260560
  • 39231
  • 108872
  • 201356
  • 86276
  • 156439
  • 156438
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User remarks:
  • Tetrabismuth tris(germanate)

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)