material

LiMgSnPt

ID:

mp-11806

DOI:

10.17188/1188390


Tags: High pressure experimental phase Lithium magnesium platinum tin (1/1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.667 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
8.35 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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%)

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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 211.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 219.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.010 211.2
CdS (mp-672) <0 0 1> <1 1 1> 0.014 292.6
Cu (mp-30) <1 0 0> <1 0 0> 0.021 168.9
Cu (mp-30) <1 1 1> <1 1 1> 0.025 292.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.032 292.6
Ni (mp-23) <1 0 0> <1 0 0> 0.043 211.2
BN (mp-984) <1 0 1> <1 1 1> 0.048 219.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.051 337.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.052 337.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.053 211.2
GaN (mp-804) <0 0 1> <1 1 0> 0.068 179.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.084 84.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.086 292.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.087 292.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.098 211.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.099 298.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.100 298.6
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.114 219.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.127 211.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.133 179.2
C (mp-48) <0 0 1> <1 1 0> 0.138 238.9
C (mp-66) <1 0 0> <1 0 0> 0.140 168.9
Mg (mp-153) <0 0 1> <1 0 0> 0.141 211.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.144 126.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.144 292.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.145 211.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.145 211.2
Ge (mp-32) <1 0 0> <1 0 0> 0.146 168.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.146 219.4
CdS (mp-672) <1 1 1> <1 0 0> 0.150 211.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.161 337.8
C (mp-66) <1 1 1> <1 1 1> 0.164 292.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.172 238.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.176 179.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.182 337.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.185 146.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.187 292.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.188 146.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.190 295.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.195 59.7
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.212 298.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.215 211.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.221 42.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.222 295.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.229 168.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.242 168.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.246 298.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.250 59.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 76 76 0 0 0
76 112 76 0 0 0
76 76 112 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
20.1 -8.1 -8.1 0 0 0
-8.1 20.1 -8.1 0 0 0
-8.1 -8.1 20.1 0 0 0
0 0 0 14.9 0 0
0 0 0 0 14.9 0
0 0 0 0 0 14.9
Shear Modulus GV
47 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
2.46
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 0.00000 -0.09921 -0.00000 0.00000
0.00000 -0.00000 0.00000 -0.00000 -0.09921 0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.09921
Piezoelectric Modulus ‖eijmax
0.09921 C/m2
Crystallographic Direction vmax
-0.24594
0.96721
0.06340

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
186.70 0.00 -0.00
0.00 186.70 -0.00
-0.00 -0.00 186.70
Dielectric Tensor εij (total)
201.52 0.00 -0.00
0.00 201.52 -0.00
-0.00 -0.00 201.52
Polycrystalline dielectric constant εpoly
(electronic contribution)
62.23
Polycrystalline dielectric constant εpoly
(total)
62.23
Refractive Index n
7.89
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbAlRu2 (mp-11537) 0.0000 0.000 3
Li2TlAu (mp-30406) 0.0000 0.027 3
Mn2InCo (mp-22276) 0.0000 0.214 3
Mn2AlV (mp-10895) 0.0000 0.000 3
LuNi2Sn (mp-11492) 0.0000 0.014 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
NaIn (mp-20628) 0.0000 0.000 2
AlCu3 (mp-12777) 0.0000 0.024 2
LiZn (mp-1934) 0.0000 0.000 2
LaF3 (mp-13181) 0.0000 0.181 2
CeCd3 (mp-2863) 0.0000 0.000 2
Mg (mp-110) 0.0000 0.039 1
He (mp-23158) 0.0000 0.000 1
Fe (mp-13) 0.0000 0.000 1
Nb (mp-75) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.620 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 Mg_pv Sn_d Pt
Final Energy/Atom
-4.0611 eV
Corrected Energy
-16.2445 eV
-16.2445 eV = -16.2445 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104749
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium magnesium platinum tin (1/1/1/1)

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)