material

LiMgBi
ID:

mp-570213
DOI:

10.17188/1275583

Tags: Lithium magnesium antimonide

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
NM
Formation Energy / Atom
-0.407 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
4.97 g/cm3

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

Decomposes To
Stable
Band Gap
0.359 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 108112 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
C (mp-66) <1 1 0> <1 1 0> 0.001 199.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 243.8
CdS (mp-672) <1 1 0> <1 1 0> 0.004 199.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 187.7
Cu (mp-30) <1 0 0> <1 0 0> 0.004 234.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.010 132.7
CdS (mp-672) <0 0 1> <1 1 1> 0.011 243.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.014 162.5
GaN (mp-804) <0 0 1> <1 1 1> 0.020 81.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.021 281.5
InP (mp-20351) <1 1 0> <1 1 0> 0.023 199.0
InP (mp-20351) <1 1 1> <1 1 1> 0.023 243.8
GaN (mp-804) <1 1 0> <1 1 0> 0.034 265.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.035 281.5
Au (mp-81) <1 1 0> <1 1 0> 0.039 199.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.050 328.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.051 265.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.053 328.4
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.077 265.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.081 81.3
Ag (mp-124) <1 1 0> <1 1 0> 0.084 199.0
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.085 331.7
GaP (mp-2490) <1 1 1> <1 1 0> 0.094 265.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.101 187.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.114 187.7
BN (mp-984) <1 0 0> <1 0 0> 0.115 234.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.117 234.6
C (mp-66) <1 0 0> <1 0 0> 0.118 234.6
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.123 162.5
Si (mp-149) <1 0 0> <1 0 0> 0.123 234.6
Mg (mp-153) <1 1 0> <1 1 0> 0.124 265.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.125 265.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.147 331.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.151 187.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.151 93.8
Cu (mp-30) <1 1 0> <1 1 0> 0.159 199.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.165 265.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.175 187.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.185 331.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.190 199.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.192 331.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.193 243.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.194 234.6
NaCl (mp-22862) <1 1 1> <1 0 0> 0.215 281.5
WS2 (mp-224) <1 0 1> <1 1 0> 0.230 331.7
Si (mp-149) <1 1 1> <1 1 0> 0.234 265.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.235 265.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.239 132.7
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.241 265.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.243 328.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
54 20 20 0 0 0
20 54 20 0 0 0
20 20 54 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
22.8 -6.1 -6.1 0 0 0
-6.1 22.8 -6.1 0 0 0
-6.1 -6.1 22.8 0 0 0
0 0 0 41.1 0 0
0 0 0 0 41.1 0
0 0 0 0 0 41.1
Shear Modulus GV
22 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.02757 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.02757 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.02757
Piezoelectric Modulus ‖eij‖max
0.02757 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
13.01 0.00 0.00
0.00 13.01 0.00
0.00 0.00 13.01
Dielectric Tensor εij (total)
18.53 0.00 0.00
0.00 18.53 0.00
0.00 0.00 18.53
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
13.01
Polycrystalline dielectric constant εpoly
(total)
18.53
Refractive Index n
3.61
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfSiPt (mp-961670) 0.0000 0.496 3
CdCuSb (mp-568800) 0.0000 0.211 3
ZrSiPd (mp-961661) 0.0000 0.247 3
VSnPd (mp-961664) 0.0000 0.289 3
ZrSnPt (mp-961713) 0.0000 0.000 3
BaCl2 (mp-568662) 0.0000 0.000 2
BiO2 (mp-32548) 0.0000 0.102 2
CeH2 (mp-505569) 0.0000 0.000 2
EuF2 (mp-504731) 0.0000 0.000 2
Cu2S (mp-12087) 0.0000 0.094 2
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 Mg_pv Bi
Final Energy/Atom
-2.8732 eV
Corrected Energy
-8.6196 eV
-8.6196 eV = -8.6196 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 108112
Submitted by
User remarks:
  • Lithium magnesium antimonide

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)