material

NaCd2Pt

ID:

mp-865076

DOI:

10.17188/1310371


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
-0.261 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
9.44 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <1 0 0> -0.010 229.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.009 229.8
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.009 229.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 318.5
C (mp-66) <1 0 0> <1 0 0> 0.000 229.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.001 137.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.003 183.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 260.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.005 318.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.006 79.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.006 79.6
Ag (mp-124) <1 1 0> <1 1 0> 0.009 195.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.011 79.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.014 229.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.016 325.0
Si (mp-149) <1 1 1> <1 1 0> 0.023 260.0
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.023 260.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.024 130.0
Mg (mp-153) <1 1 0> <1 1 0> 0.027 260.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.029 260.0
Mg (mp-153) <0 0 1> <1 1 1> 0.030 79.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.037 229.8
Au (mp-81) <1 1 0> <1 1 0> 0.043 195.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.045 229.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.051 260.0
GaN (mp-804) <1 1 0> <1 1 0> 0.052 260.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.053 275.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.054 130.0
CdS (mp-672) <0 0 1> <1 1 1> 0.056 318.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.079 159.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.087 91.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.089 325.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.090 275.8
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.099 318.5
Au (mp-81) <1 0 0> <1 0 0> 0.102 229.8
GaP (mp-2490) <1 1 1> <1 1 0> 0.106 260.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.107 159.2
GaN (mp-804) <0 0 1> <1 1 0> 0.107 325.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.117 159.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.120 130.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.121 275.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.129 130.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.132 183.9
BN (mp-984) <1 0 0> <1 0 0> 0.144 229.8
C (mp-48) <0 0 1> <1 0 0> 0.147 321.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.155 183.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.158 260.0
Ni (mp-23) <1 1 0> <1 1 0> 0.161 195.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.162 183.9
Ag (mp-124) <1 0 0> <1 0 0> 0.177 229.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 68 68 0 0 0
68 66 68 0 0 0
68 68 66 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
-295 150 150 0 0 0
150 -295 150 0 0 0
150 150 -295 0 0 0
0 0 0 21.3 0 0
0 0 0 0 21.3 0
0 0 0 0 0 21.3
Shear Modulus GV
28 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
-52.63
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Na_pv Cd Pt
Final Energy/Atom
-2.5600 eV
Corrected Energy
-10.2402 eV
-10.2402 eV = -10.2402 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)