material

Br

ID:

mp-23154

DOI:

10.17188/1199274


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
0.000 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
3.37 g/cm3

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

Decomposes To
Stable
Band Gap
1.388 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
Cmce [64]
Hall
-C 2bc 2
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
Mg (mp-153) <1 1 0> <0 0 1> 0.000 173.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.001 150.4
WS2 (mp-224) <0 0 1> <1 0 1> 0.001 309.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.001 309.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.001 138.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.001 242.7
GaN (mp-804) <1 1 0> <0 0 1> 0.001 173.4
BN (mp-984) <0 0 1> <0 1 1> 0.001 153.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.002 242.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.002 138.4
GaN (mp-804) <0 0 1> <0 0 1> 0.002 312.1
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.002 236.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.004 242.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.005 173.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.005 276.7
Si (mp-149) <1 0 0> <0 1 0> 0.005 150.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.006 207.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 242.7
Mg (mp-153) <0 0 1> <1 0 1> 0.006 309.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.006 312.1
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.006 150.4
Ge (mp-32) <1 1 0> <1 0 0> 0.006 138.4
TiO2 (mp-390) <1 1 0> <1 0 1> 0.007 154.8
C (mp-48) <1 0 1> <0 0 1> 0.007 242.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.007 242.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.007 138.4
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.007 150.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.007 346.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.007 309.5
AlN (mp-661) <1 1 0> <0 0 1> 0.007 346.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.009 236.2
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.010 277.4
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.010 207.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.011 346.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.011 312.1
GaAs (mp-2534) <1 1 0> <1 0 0> 0.011 138.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.012 346.8
Ni (mp-23) <1 1 1> <0 1 0> 0.012 150.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.013 173.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.014 277.4
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.015 204.6
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.015 338.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.015 138.4
GaN (mp-804) <1 0 1> <0 1 1> 0.016 153.4
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.016 138.4
GaP (mp-2490) <1 0 0> <0 1 0> 0.017 150.4
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.017 207.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.018 173.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.018 236.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.018 242.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 -2 -0 0 0 0
-2 31 13 0 0 0
-0 13 15 0 0 0
0 0 0 16 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
1393.3 111.2 -98.5 0 0 0
111.2 62.2 -55.8 0 0 0
-98.5 -55.8 117.4 0 0 0
0 0 0 62.4 0 0
0 0 0 0 20362.4 0
0 0 0 0 0 2997
Shear Modulus GV
6 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
148.53
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Br
Final Energy/Atom
-1.6290 eV
Corrected Energy
-6.5161 eV
-6.5161 eV = -6.5161 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)