material

BiBr3

ID:

mp-752602

DOI:

10.17188/1288706


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
Non-magnetic
Formation Energy / Atom
-0.779 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
4.42 g/cm3

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

Decomposes To
Stable
Band Gap
2.871 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.003 264.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 287.6
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.005 158.9
MgO (mp-1265) <1 1 0> <1 0 1> 0.006 154.6
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.006 53.0
GaN (mp-804) <0 0 1> <0 0 1> 0.008 188.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 283.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 283.4
C (mp-48) <0 0 1> <0 0 1> 0.008 94.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.008 211.9
GaN (mp-804) <1 1 0> <0 1 0> 0.011 264.8
Al (mp-134) <1 1 0> <0 1 0> 0.011 211.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.012 264.8
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.012 158.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.013 94.5
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.013 264.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.014 211.9
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.015 219.1
GaN (mp-804) <1 0 1> <0 1 0> 0.016 264.8
Fe3O4 (mp-19306) <1 0 0> <1 0 -1> 0.016 222.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.016 188.9
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.017 158.9
Fe2O3 (mp-24972) <1 1 1> <1 1 -1> 0.018 123.0
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.018 317.8
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.020 105.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.022 287.6
Si (mp-149) <1 1 0> <1 0 0> 0.023 287.6
LiF (mp-1138) <1 1 0> <0 1 0> 0.025 211.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.027 283.4
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.028 211.9
BaF2 (mp-1029) <1 1 0> <1 0 -1> 0.030 111.0
Te2W (mp-22693) <0 0 1> <0 1 0> 0.030 264.8
Mg (mp-153) <1 1 0> <0 1 0> 0.035 264.8
BN (mp-984) <1 0 0> <1 0 0> 0.038 95.9
Ni (mp-23) <1 1 1> <0 0 1> 0.040 188.9
Cu (mp-30) <1 1 0> <1 0 -1> 0.042 111.0
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.045 264.8
Au (mp-81) <1 1 0> <1 0 -1> 0.047 222.1
LiF (mp-1138) <1 0 0> <0 1 0> 0.048 317.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.048 283.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.049 283.4
BN (mp-984) <1 0 1> <0 1 0> 0.050 264.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.053 94.5
AlN (mp-661) <1 1 0> <1 1 -1> 0.053 246.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.056 283.4
BN (mp-984) <1 1 0> <0 1 0> 0.058 264.8
BN (mp-984) <0 0 1> <0 1 0> 0.061 264.8
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.061 317.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.071 94.5
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.074 154.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 0 0 0 0
1 15 7 0 -0 0
0 7 15 0 -0 0
0 0 0 4 0 0
0 -0 -0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
499 -17 -4.8 0 -40 0
-17 85.3 -39.9 0 14.1 0
-4.8 -39.9 84.8 0 -4.3 0
0 0 0 242.3 0 -1.1
-40 14.1 -4.3 0 3123.6 0
0 0 0 -1.1 0 4399.6
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
19.27
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Bi Br
Final Energy/Atom
-2.9713 eV
Corrected Energy
-47.5416 eV
-47.5416 eV = -47.5416 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)