material

KBr

ID:

mp-23251

DOI:

10.17188/1199364


Tags: Potassium bromide

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
Unknown
Formation Energy / Atom
-1.771 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
2.61 g/cm3

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

Decomposes To
Stable
Band Gap
4.310 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
Fm3m [225]
Hall
-F 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 0> <1 1 0> 0.000 191.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 180.4
Ag (mp-124) <1 0 0> <1 0 0> 0.001 225.5
BN (mp-984) <0 0 1> <1 1 1> 0.002 234.4
Au (mp-81) <1 0 0> <1 0 0> 0.003 225.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.005 90.2
Al (mp-134) <1 1 0> <1 1 0> 0.008 255.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.008 127.6
Si (mp-149) <1 1 0> <1 1 0> 0.008 127.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.010 127.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.017 234.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.019 127.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.021 225.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.022 225.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.025 255.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.038 234.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.040 127.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.043 319.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.043 319.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.045 156.3
WS2 (mp-224) <1 1 1> <1 1 0> 0.048 319.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.048 315.7
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.049 191.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.049 191.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.050 191.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.055 319.0
Mg (mp-153) <0 0 1> <1 1 0> 0.057 319.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.057 191.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.060 315.7
Cu (mp-30) <1 0 0> <1 0 0> 0.061 225.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.062 255.2
WS2 (mp-224) <1 0 1> <1 1 0> 0.063 319.0
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.070 255.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.072 225.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.077 319.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.080 255.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.080 319.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.082 312.5
InP (mp-20351) <1 0 0> <1 0 0> 0.084 180.4
GaN (mp-804) <0 0 1> <1 1 0> 0.084 319.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.088 225.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.088 319.0
Ge (mp-32) <1 1 1> <1 1 1> 0.093 234.4
Ge (mp-32) <1 1 0> <1 1 0> 0.095 191.4
Ni (mp-23) <1 0 0> <1 0 0> 0.095 225.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.096 255.2
LaF3 (mp-905) <0 0 1> <1 1 1> 0.096 312.5
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.101 255.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.105 225.5
Si (mp-149) <1 1 1> <1 1 0> 0.105 255.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 14 14 0 0 0
14 37 14 0 0 0
14 14 37 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
34.3 -9.5 -9.5 0 0 0
-9.5 34.3 -9.5 0 0 0
-9.5 -9.5 34.3 0 0 0
0 0 0 185.2 0 0
0 0 0 0 185.2 0
0 0 0 0 0 185.2
Shear Modulus GV
8 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: K_sv Br
Final Energy/Atom
-3.1353 eV
Corrected Energy
-6.2707 eV
-6.2707 eV = -6.2707 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
5.58 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
5.58 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
8.41 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
8.41 eV
derivative discontinuity
functional
GLLB-SC
2.83 eV

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ICSD IDs
  • 53826
  • 22157
  • 53842
  • 52243
  • 44282
  • 18015

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)