material

Li3Bi

ID:

mp-23222

DOI:

10.17188/1199341


Tags: Bismuth lithium (1/3) Bismuth lithium (3/1)

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
-0.532 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
4.99 g/cm3

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

Decomposes To
Stable
Band Gap
0.343 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 90.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.001 226.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 128.4
Au (mp-81) <1 0 0> <1 0 0> 0.002 226.9
BN (mp-984) <0 0 1> <1 1 1> 0.003 235.8
Mg (mp-153) <0 0 1> <1 1 1> 0.006 78.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.007 128.4
Ni (mp-23) <1 1 0> <1 1 0> 0.008 192.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.010 181.5
Ag (mp-124) <1 0 0> <1 0 0> 0.013 226.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.016 128.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.021 226.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.022 78.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.022 78.6
Al (mp-134) <1 1 0> <1 1 0> 0.031 256.7
Si (mp-149) <1 1 0> <1 1 0> 0.031 128.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.032 226.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.034 128.4
C (mp-66) <1 0 0> <1 0 0> 0.034 226.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.035 192.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.035 192.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.036 320.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.038 314.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.039 157.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.044 226.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.044 256.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.048 235.8
CdS (mp-672) <1 0 0> <1 0 0> 0.054 226.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.056 256.7
GaN (mp-804) <0 0 1> <1 1 0> 0.062 320.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.064 314.4
Ag (mp-124) <1 1 0> <1 1 0> 0.068 192.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.070 226.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.074 256.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.075 78.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.075 181.5
Cu (mp-30) <1 0 0> <1 0 0> 0.076 226.9
Mg (mp-153) <1 1 0> <1 1 0> 0.077 256.7
Si (mp-149) <1 1 1> <1 1 0> 0.077 256.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.081 226.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.081 317.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.084 226.9
AlN (mp-661) <1 0 1> <1 1 0> 0.086 320.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.087 320.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.087 192.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.089 235.8
InP (mp-20351) <1 0 0> <1 0 0> 0.095 181.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.096 192.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.096 317.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.099 256.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 23 23 0 0 0
23 39 23 0 0 0
23 23 39 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
46.6 -17.4 -17.4 0 0 0
-17.4 46.6 -17.4 0 0 0
-17.4 -17.4 46.6 0 0 0
0 0 0 24.9 0 0
0 0 0 0 24.9 0
0 0 0 0 0 24.9
Shear Modulus GV
27 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
3.99
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.78 0.00 -0.00
0.00 13.78 -0.00
-0.00 -0.00 13.78
Dielectric Tensor εij (total)
27.40 -0.00 0.00
-0.00 27.41 0.00
0.00 0.00 27.41
Polycrystalline dielectric constant εpoly
(electronic contribution)
13.78
Polycrystalline dielectric constant εpoly
(total)
27.41
Refractive Index n
3.71
Potentially ferroelectric?
False

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
Cs3Sb (mp-10378) 0.0000 0.000 2
LiZn (mp-1934) 0.0000 0.000 2
LiGa (mp-1307) 0.0000 0.000 2
Li3Sb (mp-2074) 0.0000 0.000 2
Rb3Bi (mp-23304) 0.0000 0.027 2
HfNi2Sn (mp-4828) 0.0000 0.046 3
HoInAu2 (mp-30388) 0.0000 0.000 3
ErSnPd2 (mp-5850) 0.0000 0.000 3
CeMg2Cu (mp-30504) 0.0000 0.225 3
FeCo2Si (mp-5436) 0.0000 0.000 3
Dy (mp-10751) 0.0000 0.139 1
La (mp-10023) 0.0000 0.124 1
Rb (mp-70) 0.0000 0.000 1
Cs (mp-1) 0.0000 0.000 1
Eu (mp-20071) 0.0000 0.101 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
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Bi
Final Energy/Atom
-2.9339 eV
Corrected Energy
-11.7357 eV
-11.7357 eV = -11.7357 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616778
  • 58797

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)