material

LiPt3

ID:

mp-861931

DOI:

10.17188/1309320


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
-0.417 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
16.69 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
Pm3m [221]
Hall
-P 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%)

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]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 30.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.002 42.8
Mg (mp-153) <1 0 0> <1 1 0> 0.013 149.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.013 136.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.015 128.5
Mg (mp-153) <0 0 1> <1 1 1> 0.018 26.2
InP (mp-20351) <1 1 1> <1 1 1> 0.019 183.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.020 192.7
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.021 235.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.021 30.3
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.022 235.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.023 42.8
WS2 (mp-224) <1 1 1> <1 1 1> 0.025 78.7
WS2 (mp-224) <1 1 0> <1 1 0> 0.025 235.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.035 42.8
Ni (mp-23) <1 1 0> <1 1 0> 0.042 192.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.043 299.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.048 192.7
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.057 321.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.058 333.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.069 64.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.073 26.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.073 256.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.074 26.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.077 227.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.077 166.5
LaF3 (mp-905) <0 0 1> <1 1 1> 0.081 183.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.083 75.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.086 151.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.090 235.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.094 52.4
BN (mp-984) <0 0 1> <1 1 1> 0.095 104.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.099 60.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.103 75.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.110 278.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.131 183.6
Si (mp-149) <1 0 0> <1 0 0> 0.139 30.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.140 85.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.140 107.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.146 136.3
Si (mp-149) <1 1 0> <1 1 0> 0.147 42.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.148 317.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.150 30.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.150 287.7
C (mp-48) <1 0 0> <1 1 0> 0.150 171.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.159 42.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.165 171.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.167 75.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.167 107.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 140 140 0 0 0
140 258 140 0 0 0
140 140 258 0 0 0
0 0 0 107 0 0
0 0 0 0 107 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.2 -2.2 0 0 0
-2.2 6.3 -2.2 0 0 0
-2.2 -2.2 6.3 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
88 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pt
Final Energy/Atom
-5.4358 eV
Corrected Energy
-21.7431 eV
-21.7431 eV = -21.7431 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)