material

Cs2LiInBr6

ID:

mp-989405

DOI:

10.17188/1316797


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
-1.400 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
4.22 g/cm3

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

Decomposes To
Stable
Band Gap
1.579 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%)

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]
KCl (mp-23193) <1 1 0> <1 1 0> 174.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 174.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 123.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 174.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 123.1
GaP (mp-2490) <1 1 0> <1 1 0> 174.0
TbScO3 (mp-31119) <0 1 0> <1 1 0> 174.0
Ni (mp-23) <1 0 0> <1 0 0> 123.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 123.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 174.0
GaN (mp-804) <1 1 0> <1 1 0> 174.0
GaN (mp-804) <1 1 1> <1 0 0> 123.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 246.1
SiC (mp-8062) <1 0 0> <1 0 0> 246.1
TiO2 (mp-390) <0 0 1> <1 1 0> 174.0
CsI (mp-614603) <1 0 0> <1 0 0> 123.1
CsI (mp-614603) <1 1 0> <1 1 0> 174.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 174.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 246.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 123.1
Mg (mp-153) <1 1 0> <1 1 0> 174.0
Mg (mp-153) <1 1 1> <1 0 0> 123.1
GaP (mp-2490) <1 0 0> <1 0 0> 123.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 123.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 174.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 123.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 123.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 123.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 174.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 11 11 0 -0 -0
11 25 11 -0 0 -0
11 11 25 -0 -0 0
0 -0 -0 10 0 0
-0 0 -0 0 10 0
-0 -0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
55.4 -17 -17 0 0 0
-17 55.4 -17 0 0 0
-17 -17 55.4 0 0 0
0 0 0 96.5 0 0
0 0 0 0 96.5 0
0 0 0 0 0 96.5
Shear Modulus GV
9 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2NaSrF6 (mp-989574) 0.0045 0.022 4
Rb2NaSbCl6 (mp-989545) 0.0049 0.000 4
K2NaTlF6 (mp-13798) 0.0015 0.000 4
Cs2CaSnCl6 (mp-989570) 0.0066 0.003 4
YbCs2NaCl6 (mp-567172) 0.0018 0.000 4
La2O3 (mp-33032) 0.0402 0.889 2
Sr3As2 (mp-1013559) 0.0402 0.370 2
Ca3P2 (mp-1013547) 0.0402 0.143 2
Ba3P2 (mp-1013551) 0.0402 0.447 2
Nd2O3 (mp-33029) 0.0402 0.929 2
KCrF3 (mp-555036) 0.0402 0.081 3
KAgF3 (mp-13819) 0.0401 0.000 3
CsAuCl3 (mp-23026) 0.0401 0.072 3
BaBiO3 (mp-23438) 0.0183 0.024 3
FeBiO3 (mp-561388) 0.0373 0.239 3
SrLaNbZnO6 (mp-41918) 0.0018 0.126 5
BaLaMgBiO6 (mp-41414) 0.0116 0.069 5
BaCaLaBiO6 (mp-39886) 0.0317 0.125 5
BaLaTaZnO6 (mp-42054) 0.0233 0.112 5
BaLaMgTaO6 (mp-40251) 0.0041 0.079 5
Ba3LaZnReWO12 (mp-705508) 0.6727 0.059 6
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
28
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Li_sv In_d Br
Final Energy/Atom
-3.0117 eV
Corrected Energy
-30.1167 eV
-30.1167 eV = -30.1167 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)