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
NM
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 0.003 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.069 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 0.656 2
SmAg3 (mp-862736) 0.0000 0.000 2
SmCd3 (mp-867158) 0.0000 0.006 2
Rb3Ho (mp-974962) 0.0000 0.666 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)