material

LiCd2Pt

ID:

mp-867206

DOI:

10.17188/1311862


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
-0.435 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
9.99 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

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]
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 183.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 224.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 172.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 244.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 244.4
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.001 305.5
Ag (mp-124) <1 0 0> <1 0 0> 0.002 86.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 43.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 43.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.002 61.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.002 74.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.003 74.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.003 302.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 74.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 183.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.006 216.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.007 345.6
C (mp-48) <0 0 1> <1 1 1> 0.009 299.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.011 345.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.013 345.6
C (mp-66) <1 0 0> <1 0 0> 0.015 216.0
Si (mp-149) <1 1 1> <1 0 0> 0.019 259.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.020 259.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.022 302.4
Au (mp-81) <1 0 0> <1 0 0> 0.023 86.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.024 216.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.025 345.6
GaN (mp-804) <0 0 1> <1 0 0> 0.026 216.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.026 345.6
Al (mp-134) <1 1 0> <1 1 0> 0.026 183.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.027 224.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.028 299.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.028 299.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.028 299.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.034 305.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.035 302.4
GaN (mp-804) <1 0 0> <1 0 0> 0.037 302.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.039 61.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.045 345.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.062 299.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.062 345.6
AlN (mp-661) <0 0 1> <1 1 0> 0.071 305.5
BN (mp-984) <0 0 1> <1 1 0> 0.081 244.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.081 216.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.084 122.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.087 244.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.087 183.3
AlN (mp-661) <1 1 0> <1 1 0> 0.090 244.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.102 244.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.103 216.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 81 81 0 0 0
81 86 81 0 0 0
81 81 86 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
143.8 -69.9 -69.9 0 0 0
-69.9 143.8 -69.9 0 0 0
-69.9 -69.9 143.8 0 0 0
0 0 0 18.8 0 0
0 0 0 0 18.8 0
0 0 0 0 0 18.8
Shear Modulus GV
33 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
24.88
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YHoCd2 (mp-979429) 0.0000 0.003 3
Sm2AgSn (mp-972511) 0.0000 0.010 3
PrHoZn2 (mp-976032) 0.0000 0.015 3
NbZnRu2 (mp-864840) 0.0000 0.000 3
LiNd2Ga (mp-865578) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Yb3Os (mp-980006) 0.0000 0.230 2
Rb3Sm (mp-974816) 0.0000 0.620 2
SmAg3 (mp-862736) 0.0000 0.000 2
SmCd3 (mp-867158) 0.0000 0.006 2
Rb3Ho (mp-974962) 0.0000 0.630 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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 Cd Pt
Final Energy/Atom
-2.8833 eV
Corrected Energy
-11.5332 eV
-11.5332 eV = -11.5332 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)