material

LiBr
ID:

mp-23259
DOI:

10.17188/1199370

Tags: Lithium 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
NM
Formation Energy / Atom
-1.543 eV

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

Energy Above Hull / Atom
0.025 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
3.44 g/cm3

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

Decomposes To
LiBr
Band Gap
5.090 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

Electronic Structure

Topological data for ICSD ID 27982 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 30.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 43.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.000 52.7
C (mp-66) <1 1 0> <1 1 0> 0.000 343.9
Au (mp-81) <1 1 1> <1 1 1> 0.001 210.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 30.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 43.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.001 52.7
Ag (mp-124) <1 1 1> <1 1 1> 0.002 210.6
C (mp-48) <1 1 0> <1 1 0> 0.003 300.9
Cu (mp-30) <1 1 1> <1 1 1> 0.003 158.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.003 210.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.005 152.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.006 257.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.007 152.0
Mg (mp-153) <1 1 1> <1 1 0> 0.008 300.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.009 129.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.009 60.8
C (mp-48) <1 0 0> <1 1 0> 0.013 172.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.013 212.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.013 212.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.013 43.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.015 172.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.015 210.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.015 152.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.017 210.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.020 210.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.022 212.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.022 334.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.023 257.9
Mg (mp-153) <0 0 1> <1 0 0> 0.024 212.8
Ni (mp-23) <1 0 0> <1 0 0> 0.024 60.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.025 243.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.026 152.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.026 243.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.027 152.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.027 343.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.029 212.8
Mg (mp-153) <1 1 0> <1 1 0> 0.029 86.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.030 158.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.031 129.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.033 91.2
GaN (mp-804) <1 1 1> <1 1 0> 0.039 300.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.041 152.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.042 60.8
Si (mp-149) <1 0 0> <1 0 0> 0.043 30.4
GaN (mp-804) <1 0 0> <1 0 0> 0.045 273.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.045 86.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.045 30.4
Al (mp-134) <1 1 0> <1 1 0> 0.046 257.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
37 13 13 0 0 0
13 37 13 0 0 0
13 13 37 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
33.3 -8.7 -8.7 0 0 0
-8.7 33.3 -8.7 0 0 0
-8.7 -8.7 33.3 0 0 0
0 0 0 51.6 0 0
0 0 0 0 51.6 0
0 0 0 0 0 51.6
Shear Modulus GV
16 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.20

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.317 20.994 1.449 6.147
pack_evans_james -3.316 20.995 0.160 3.386
vinet -3.317 20.983 1.474 5.173
tait -3.317 20.980 0.162 5.523
birch_euler -3.317 20.993 0.182 0.393
pourier_tarantola -3.317 20.979 0.028 2.430
birch_lagrange -3.319 20.992 0.103 6.071
murnaghan -3.316 21.016 0.157 3.258
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 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
AgBr (mp-23231) 0.0000 0.037 2
CeSb (mp-387) 0.0000 0.000 2
EuSe (mp-21009) 0.0000 0.000 2
MoC (mp-2746) 0.0000 0.298 2
UAs (mp-2104) 0.0000 0.000 2
As (mp-10) 0.0000 0.126 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Br
Final Energy/Atom
-3.3163 eV
Corrected Energy
-7.1666 eV
Uncorrected energy = -6.6326 eV Composition-based energy adjustment (-0.534 eV/atom x 1.0 atoms) = -0.5340 eV Corrected energy = -7.1666 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44274
  • 53819
  • 27982
  • 52236
Submitted by
User remarks:
  • Lithium 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)