material

BiBr3

ID:

mp-752602

DOI:

10.17188/1288706


Material Details

Final Magnetic Moment
-0.002 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
-0.775 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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrFeCl6 (mp-28208) 0.1870 0.020 3
HfFeCl6 (mp-28220) 0.2617 0.012 3
BaUI6 (mp-574430) 0.4558 0.000 3
RbGeIO6 (mp-549697) 0.6112 0.000 4
RbSnIO6 (mp-554199) 0.7098 0.000 4
KNiIO6 (mp-557733) 0.6665 0.000 4
RhBr3 (mp-27871) 0.1774 0.000 2
TiCl3 (mp-571377) 0.1730 0.026 2
TiCl3 (mp-568230) 0.1691 0.028 2
RuCl3 (mp-570997) 0.1540 0.030 2
TiCl3 (mp-569756) 0.1744 0.026 2
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: 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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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)