material

Br

ID:

mp-673171

DOI:

10.17188/1282348

Warnings: [?]
  1. Volume change > 20.0%

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
Unknown
Formation Energy / Atom
0.616 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.616 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
4.99 g/cm3

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

Decomposes To
Br
Band Gap
0.000 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 226.3
GaTe (mp-542812) <0 0 1> <1 1 0> 300.0
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 260.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 268.7
CaCO3 (mp-3953) <1 0 1> <1 0 0> 268.7
WS2 (mp-224) <1 0 0> <1 1 0> 180.0
GaTe (mp-542812) <1 0 0> <1 0 0> 226.3
C (mp-48) <1 0 0> <1 0 0> 212.2
Te2W (mp-22693) <0 0 1> <1 1 0> 180.0
AlN (mp-661) <0 0 1> <1 0 0> 42.4
TiO2 (mp-2657) <1 1 1> <1 1 1> 147.0
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 280.0
GaTe (mp-542812) <1 1 0> <1 1 1> 196.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 183.9
AlN (mp-661) <1 1 1> <1 1 1> 196.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 99.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 60.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 340.0
KCl (mp-23193) <1 0 0> <1 1 1> 122.5
TePb (mp-19717) <1 0 0> <1 1 1> 220.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 28.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> 180.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 160.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 28.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 198.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 140.0
AlN (mp-661) <1 0 0> <1 1 0> 140.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 268.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 60.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 260.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 183.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 183.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 160.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 254.6
Te2Mo (mp-602) <1 0 1> <1 1 0> 280.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 180.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 280.0
GaN (mp-804) <1 0 0> <1 0 0> 84.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 212.2
LaF3 (mp-905) <1 0 0> <1 1 0> 160.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 240.0
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 360.0
ZnTe (mp-2176) <1 1 1> <1 1 0> 320.0
InAs (mp-20305) <1 1 1> <1 1 0> 320.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 180.0
YAlO3 (mp-3792) <1 0 1> <1 1 1> 49.0
MoSe2 (mp-1634) <1 0 1> <1 1 0> 260.0
AlN (mp-661) <1 0 1> <1 1 0> 180.0
LiF (mp-1138) <1 1 1> <1 0 0> 353.6
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 220.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 20 20 0 0 -0
20 23 20 0 0 0
20 20 23 0 0 0
0 0 0 -70 -0 0
0 0 0 -0 -70 0
-0 0 0 0 0 -70
Compliance Tensor Sij (10-12Pa-1)
236 -110.1 -110.1 0 0 0
-110.1 236 -110.1 0 0 0
-110.1 -110.1 236 0 0 0
0 0 0 -14.3 0 0
0 0 0 0 -14.3 0
0 0 0 0 0 -14.3
Shear Modulus GV
-41 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
-19 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
-60.57
Poisson's Ratio
1.14

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Br
Final Energy/Atom
-1.0131 eV
Corrected Energy
-1.0131 eV
-1.0131 eV = -1.0131 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)