material

LiPt

ID:

mp-11807

DOI:

10.17188/1188391


Tags: Lithium platinum (1/1)

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
-0.603 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
11.93 g/cm3

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

Decomposes To
Stable
Band Gap
0.050 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal
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]
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 86.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 86.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.001 126.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.004 205.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 165.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.006 26.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 26.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.011 126.0
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.018 117.4
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.018 203.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.022 86.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.022 19.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.023 132.6
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.024 175.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.024 162.6
Mg (mp-153) <1 0 1> <1 1 1> 0.027 171.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.027 101.7
PbS (mp-21276) <1 1 0> <1 0 1> 0.035 202.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.041 139.2
Mg (mp-153) <0 0 1> <0 0 1> 0.042 26.5
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.043 117.4
InP (mp-20351) <1 1 0> <1 0 1> 0.045 202.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.045 126.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.048 205.6
AlN (mp-661) <1 1 1> <1 1 0> 0.048 142.3
GaN (mp-804) <1 0 1> <1 1 1> 0.049 171.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.053 79.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.054 165.8
Si (mp-149) <1 1 1> <0 0 1> 0.054 205.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.059 106.1
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.059 142.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.064 293.4
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.068 213.8
CdS (mp-672) <0 0 1> <0 0 1> 0.076 46.4
C (mp-66) <1 0 0> <1 0 0> 0.078 140.9
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.078 212.2
AlN (mp-661) <1 0 0> <1 0 1> 0.081 94.4
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.091 264.3
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.093 142.3
Ni (mp-23) <1 1 1> <0 0 1> 0.100 86.2
WS2 (mp-224) <1 0 1> <1 1 0> 0.101 183.0
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.122 205.6
KCl (mp-23193) <1 1 0> <1 1 1> 0.127 171.1
Te2W (mp-22693) <0 1 1> <0 0 1> 0.128 232.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.128 53.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.128 132.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.133 86.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.134 140.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.134 92.8
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.137 53.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
269 113 42 0 0 0
113 269 42 0 0 0
42 42 160 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.8 -0.7 0 0 0
-1.8 4.6 -0.7 0 0 0
-0.7 -0.7 6.6 0 0 0
0 0 0 38.5 0 0
0 0 0 0 38.5 0
0 0 0 0 0 12.8
Shear Modulus GV
59 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
1.97
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pt
Final Energy/Atom
-4.5847 eV
Corrected Energy
-9.1695 eV
-9.1695 eV = -9.1695 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104777

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)