material

LiScPt2

ID:

mp-865228

DOI:

10.17188/1310530


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
-0.980 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
11.57 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaTe (mp-542812) <0 0 1> <1 1 0> 226.7
SiC (mp-7631) <1 0 0> <1 0 0> 280.6
SiC (mp-11714) <1 0 1> <1 1 0> 226.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 283.4
SiC (mp-8062) <1 1 1> <1 0 0> 200.4
SiC (mp-7631) <0 0 1> <1 0 0> 200.4
SiC (mp-11714) <0 0 1> <1 0 0> 200.4
AlN (mp-661) <1 0 1> <1 0 0> 280.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 280.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 240.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 200.4
MoS2 (mp-1434) <1 0 1> <1 0 0> 280.6
AlN (mp-661) <1 0 0> <1 0 0> 280.6
GaTe (mp-542812) <1 0 -1> <1 1 0> 226.7
GaN (mp-804) <1 0 0> <1 1 0> 170.1
BN (mp-984) <1 0 1> <1 1 0> 340.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 320.7
AlN (mp-661) <0 0 1> <1 1 0> 170.1
LaF3 (mp-905) <0 0 1> <1 1 0> 226.7
BN (mp-984) <0 0 1> <1 1 0> 283.4
Te2W (mp-22693) <1 0 0> <1 0 0> 200.4
Mg (mp-153) <0 0 1> <1 0 0> 280.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 226.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 280.6
WS2 (mp-224) <0 0 1> <1 0 0> 280.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 320.7
Te2W (mp-22693) <1 0 1> <1 0 0> 200.4
GaN (mp-804) <0 0 1> <1 1 1> 277.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 80.2
Ni (mp-23) <1 0 0> <1 0 0> 160.3
Ni (mp-23) <1 1 1> <1 1 1> 277.7
C (mp-48) <1 0 1> <1 1 0> 340.1
InP (mp-20351) <1 0 0> <1 0 0> 320.7
Te2Mo (mp-602) <1 0 1> <1 1 1> 277.7
Si (mp-149) <1 1 0> <1 1 0> 170.1
Si (mp-149) <1 1 1> <1 1 1> 208.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 170.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 170.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 240.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 208.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 320.7
Ag (mp-124) <1 1 1> <1 1 1> 208.3
GaP (mp-2490) <1 1 0> <1 1 0> 170.1
NaCl (mp-22862) <1 0 0> <1 0 0> 160.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 200.4
GaP (mp-2490) <1 1 1> <1 1 1> 208.3
CdWO4 (mp-19387) <0 0 1> <1 1 1> 277.7
PbS (mp-21276) <1 0 0> <1 0 0> 320.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 320.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 340.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-1 171 171 0 0 0
171 -1 171 0 0 0
171 171 -1 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
-2.9 2.9 2.9 0 0 0
2.9 -2.9 2.9 0 0 0
2.9 2.9 -2.9 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Shear Modulus GV
-3 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
148 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
-5.09
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sc_sv Pt
Final Energy/Atom
-6.0671 eV
Corrected Energy
-24.2682 eV
-24.2682 eV = -24.2682 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)