material

Li2Sb

ID:

mp-9563

DOI:

10.17188/1313333


Tags: Lithium antimony (2/1)

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
-0.567 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
3.76 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P62c [190]
Hall
P 6c 2c
Point Group
6m2
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.000 219.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 164.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 164.3
Mg (mp-153) <0 0 1> <0 0 1> 0.001 219.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 219.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.006 261.1
C (mp-48) <0 0 1> <0 0 1> 0.008 164.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.009 156.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.012 219.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.012 219.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.014 164.3
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.018 211.5
BN (mp-984) <0 0 1> <1 1 0> 0.025 180.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.026 261.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.026 313.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.030 219.0
Au (mp-81) <1 1 0> <1 1 0> 0.035 271.4
BN (mp-984) <1 0 1> <0 0 1> 0.036 219.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.040 261.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.042 261.1
C (mp-48) <1 0 1> <1 0 1> 0.045 302.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.045 261.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.049 219.0
C (mp-48) <1 1 1> <1 0 1> 0.049 302.7
Ag (mp-124) <1 1 0> <1 1 0> 0.049 271.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.050 219.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.050 313.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.051 156.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.052 261.1
CdS (mp-672) <1 0 0> <1 0 0> 0.053 313.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.059 219.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.062 261.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.064 261.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.065 180.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.071 313.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.093 219.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.093 227.0
AlN (mp-661) <0 0 1> <1 0 0> 0.099 313.4
Ni (mp-23) <1 0 0> <1 0 0> 0.102 313.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.110 261.1
GaN (mp-804) <0 0 1> <1 0 0> 0.115 313.4
C (mp-66) <1 0 0> <1 0 0> 0.122 313.4
Al (mp-134) <1 1 0> <1 0 1> 0.127 227.0
TiO2 (mp-390) <0 0 1> <1 0 1> 0.133 302.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.136 313.4
NaCl (mp-22862) <1 1 0> <1 0 0> 0.144 313.4
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.151 227.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.153 156.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.156 219.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.158 261.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 16 3 0 0 0
16 79 3 0 0 0
3 3 84 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
13.3 -2.8 -0.4 0 0 0
-2.8 13.3 -0.4 0 0 0
-0.4 -0.4 12 0 0 0
0 0 0 75.8 0 0
0 0 0 0 75.8 0
0 0 0 0 0 32.2
Shear Modulus GV
26 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
1.24
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sb
Final Energy/Atom
-3.2148 eV
Corrected Energy
-57.8671 eV
-57.8671 eV = -57.8671 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100020

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)