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
-0.718 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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Ti3Os (mp-865899) 0.0000 0.013 2
AlNi3 (mp-672232) 0.0000 0.054 2
Tl3Zn (mp-981380) 0.0000 0.138 2
TmO3 (mp-979074) 0.0000 0.555 2
Re3C (mp-974452) 0.0000 1.408 2
Sc2AgAu (mp-862703) 0.0000 0.000 3
Ac2HgGe (mp-861872) 0.0000 0.000 3
ErThTc2 (mp-863681) 0.0000 0.100 3
Ti2ZnRe (mp-866183) 0.0000 0.000 3
NbAlFe2 (mp-865280) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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
None
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)