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
-0.260 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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Ga3Au (mp-983412) 0.0000 0.149 2
PmCd3 (mp-862899) 0.0000 0.000 2
LiZn3 (mp-865907) 0.0000 0.002 2
TmO3 (mp-979074) 0.0000 0.555 2
Re3C (mp-974452) 0.0000 1.408 2
PrErIn2 (mp-976159) 0.0000 0.003 3
LiCa2Ga (mp-867805) 0.0000 0.000 3
HoSbPd2 (mp-977574) 0.0000 0.000 3
SmLuIn2 (mp-978547) 0.0000 0.000 3
YbNdHg2 (mp-865158) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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: 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)