material

KBr

ID:

mp-23251

DOI:

10.17188/1199364

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-1.768 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
2.62 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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%)

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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.136 37.839 0.751 7.355
pack_evans_james -3.136 37.842 0.083 3.788
vinet -3.136 37.811 0.767 5.813
tait -3.136 37.811 0.084 5.947
birch_euler -3.136 37.832 0.094 0.808
pourier_tarantola -3.137 37.800 0.015 2.842
birch_lagrange -3.139 37.829 0.055 6.400
murnaghan -3.135 37.886 0.081 3.634
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
TiH (mp-1060435) 0.0000 0.046 2
USe (mp-911057) 0.0000 0.001 2
TcC (mp-1009876) 0.0000 0.649 2
TcC (mp-1009837) 0.0000 0.648 2
MgCd (mp-1039157) 0.0000 0.267 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

All synthetic steps were performed in an argon-filled glove box with levels of O2 and H2O less than 1ppm. Clathrates 1, 2, and 3 were prepared from pure elements K (ampoule, 99%), Rb (ampoule, 99.6 [...]
The ion-solvent interaction of NaCl, KCI, NaBr, KBr, NaNO3 and KNO3 at mass fraction of dioxane (10, 20, and 30%)-water mixtures at 30, 35, 40 and 45C 0.01 has been studied using elecrtrolytic condu [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition KBr.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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


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ICSD IDs
  • 52243
  • 53826
  • 44282
  • 187220
  • 18015
  • 22157
  • 53842
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium bromide

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)