material

Bi3BrO4

ID:

mp-866311

DOI:

10.17188/1311552


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
-1.580 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
8.50 g/cm3

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

Decomposes To
Stable
Band Gap
0.914 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
  • 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]
C (mp-66) <1 0 0> <0 0 1> 0.005 63.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.008 143.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.010 63.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.010 270.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.020 15.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.021 143.3
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.023 122.8
AlN (mp-661) <1 0 0> <1 0 0> 0.034 188.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.035 188.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.037 63.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.037 63.7
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.038 53.3
SiC (mp-11714) <1 1 1> <1 0 1> 0.038 163.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.040 53.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.044 79.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.044 188.6
AlN (mp-661) <1 1 0> <1 0 0> 0.047 301.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.047 264.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.051 264.1
CdS (mp-672) <1 0 1> <1 0 0> 0.052 226.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.054 159.2
InP (mp-20351) <1 0 0> <0 0 1> 0.058 143.3
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.065 286.6
C (mp-48) <1 0 1> <1 1 1> 0.070 222.7
SiC (mp-11714) <1 1 0> <1 0 1> 0.070 163.8
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.072 213.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.078 350.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.079 143.3
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.083 286.6
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.091 286.6
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.093 222.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.095 264.1
Au (mp-81) <1 1 0> <0 0 1> 0.102 270.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.111 175.2
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.114 122.8
Ag (mp-124) <1 1 0> <0 0 1> 0.117 270.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.124 264.1
CdS (mp-672) <0 0 1> <1 0 0> 0.130 264.1
BN (mp-984) <1 1 0> <0 0 1> 0.137 334.4
Mg (mp-153) <1 0 0> <1 0 0> 0.144 150.9
CdS (mp-672) <1 1 1> <0 0 1> 0.148 207.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.157 286.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.160 213.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.161 143.3
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.162 286.6
MgO (mp-1265) <1 1 1> <1 0 1> 0.166 122.8
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.170 222.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.173 238.9
Cu (mp-30) <1 1 0> <1 0 1> 0.181 245.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.182 31.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 74 26 0 0 0
74 137 26 0 0 0
26 26 68 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
10.5 -5.3 -2 0 0 0
-5.3 10.5 -2 0 0 0
-2 -2 16.2 0 0 0
0 0 0 63.3 0 0
0 0 0 0 63.3 0
0 0 0 0 0 15.8
Shear Modulus GV
33 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
2.06
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Bi Br O
Final Energy/Atom
-5.3561 eV
Corrected Energy
-45.6576 eV
-45.6576 eV = -42.8484 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

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)