material

LiPt7

ID:

mp-30765

DOI:

10.17188/1205125


Tags: Lithium platinum (1/7)

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
-0.258 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
18.71 g/cm3

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

Decomposes To
Stable
Band Gap
0.013 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%)

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]
CdS (mp-672) <0 0 1> <1 1 1> 0.000 107.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 309.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.002 61.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.004 309.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.007 61.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.007 87.6
CsI (mp-614603) <1 1 1> <1 1 1> 0.007 107.2
GaN (mp-804) <0 0 1> <1 1 1> 0.007 107.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.007 309.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.018 247.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.024 107.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.030 107.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 309.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.036 247.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.037 107.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.041 247.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.041 61.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.041 87.6
Ni (mp-23) <1 0 0> <1 0 0> 0.044 61.9
Ag (mp-124) <1 0 0> <1 0 0> 0.048 309.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.053 247.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.058 107.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.100 175.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.108 309.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.111 87.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.124 262.7
C (mp-48) <1 0 0> <1 1 0> 0.139 175.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.152 309.6
Au (mp-81) <1 0 0> <1 0 0> 0.156 309.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.173 61.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.181 309.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.187 262.7
Mg (mp-153) <1 0 0> <1 0 0> 0.208 247.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.247 262.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.314 185.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.337 61.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.350 87.6
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.367 87.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.416 87.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.440 309.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.451 87.6
BN (mp-984) <1 0 0> <1 1 0> 0.458 175.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.460 309.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.464 309.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.464 185.7
Si (mp-149) <1 1 1> <1 0 0> 0.465 309.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.487 61.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.506 87.6
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.516 185.7
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.519 107.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
303 179 179 -0 0 -0
179 303 179 -0 0 -0
179 179 303 -0 0 -0
-0 -0 -0 100 -0 0
0 0 0 -0 100 -0
-0 -0 -0 0 -0 100
Compliance Tensor Sij (10-12Pa-1)
5.9 -2.2 -2.2 0 0 0
-2.2 5.9 -2.2 0 0 0
-2.2 -2.2 5.9 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10
Shear Modulus GV
85 GPa
Bulk Modulus KV
220 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
220 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
220 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pt
Final Energy/Atom
-5.7947 eV
Corrected Energy
-46.3577 eV
-46.3577 eV = -46.3577 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104779

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)