material

LiGaPt2

ID:

mp-867170

DOI:

10.17188/1311829


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
-0.721 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
13.90 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

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]
Ag (mp-124) <1 1 0> <1 0 0> -2.152 73.6
ZnO (mp-2133) <1 1 1> <1 0 0> -1.741 220.7
GaTe (mp-542812) <1 0 1> <1 0 0> -1.548 294.3
MgF2 (mp-1249) <1 1 0> <1 0 0> -1.379 331.1
AlN (mp-661) <1 0 0> <1 0 0> -1.283 110.4
TiO2 (mp-2657) <1 0 0> <1 0 0> -1.164 110.4
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.895 110.4
ZnO (mp-2133) <1 1 0> <1 0 0> -0.842 331.1
Au (mp-81) <1 1 1> <1 0 0> -0.776 183.9
CdS (mp-672) <1 0 1> <1 1 0> -0.732 260.1
Ag (mp-124) <1 1 1> <1 0 0> -0.682 183.9
SiC (mp-11714) <1 0 1> <1 0 0> -0.668 257.5
TiO2 (mp-2657) <1 1 0> <1 1 0> -0.662 156.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.521 183.9
Mg (mp-153) <1 0 0> <1 0 0> -0.357 183.9
C (mp-48) <1 1 0> <1 1 0> -0.356 260.1
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.297 257.5
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.259 208.1
TeO2 (mp-2125) <1 1 0> <1 0 0> -0.251 294.3
GaN (mp-804) <1 0 0> <1 0 0> -0.206 183.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.163 208.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> -0.130 156.1
C (mp-48) <1 0 1> <1 0 0> -0.077 220.7
SiC (mp-7631) <1 0 0> <1 0 0> -0.010 183.9
Ag (mp-124) <1 0 0> <1 0 0> 0.000 294.3
Al (mp-134) <1 0 0> <1 0 0> 0.002 147.1
Al (mp-134) <1 1 0> <1 1 0> 0.003 208.1
C (mp-66) <1 0 0> <1 0 0> 0.006 331.1
Ni (mp-23) <1 1 0> <1 1 0> 0.009 52.0
Ni (mp-23) <1 1 1> <1 1 1> 0.010 63.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.012 183.9
Au (mp-81) <1 0 0> <1 0 0> 0.012 294.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.018 147.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.022 156.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.025 191.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.027 208.1
AlN (mp-661) <0 0 1> <1 0 0> 0.030 294.3
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.032 318.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.033 294.3
C (mp-48) <0 0 1> <1 1 1> 0.039 63.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.039 294.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.043 254.9
Ni (mp-23) <1 0 0> <1 1 0> 0.045 260.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.048 73.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.055 254.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.057 294.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.063 331.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.063 254.9
LaF3 (mp-905) <1 0 0> <1 1 1> 0.069 318.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.073 220.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-40 250 250 0 0 0
250 -40 250 0 0 0
250 250 -40 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
-1.6 1.9 1.9 0 0 0
1.9 -1.6 1.9 0 0 0
1.9 1.9 -1.6 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
-10 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
209 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
-5.25
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ga_d Pt
Final Energy/Atom
-4.9832 eV
Corrected Energy
-19.9327 eV
-19.9327 eV = -19.9327 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)