material

CdPt3

ID:

mp-866022

DOI:

10.17188/1311193


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
-0.178 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
17.45 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.000 198.8
Ni (mp-23) <1 1 0> <1 1 0> 0.001 69.5
Ni (mp-23) <1 1 1> <1 1 1> 0.001 85.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.001 198.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.004 82.0
CdS (mp-672) <0 0 1> <1 1 1> 0.006 198.8
Cu (mp-30) <1 0 0> <1 0 0> 0.008 65.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.023 213.1
Al (mp-134) <1 0 0> <1 0 0> 0.025 16.4
Mg (mp-153) <0 0 1> <1 1 1> 0.026 113.6
Al (mp-134) <1 1 0> <1 1 0> 0.026 23.2
Si (mp-149) <1 1 0> <1 1 0> 0.026 255.0
Al (mp-134) <1 1 1> <1 1 1> 0.026 28.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.027 198.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.027 231.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.030 185.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.031 255.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.035 32.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.035 311.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.036 131.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.036 46.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.040 255.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.047 185.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.062 245.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.064 231.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.066 311.5
CdS (mp-672) <1 0 1> <1 1 0> 0.070 162.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.075 98.4
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.075 301.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.076 32.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.079 46.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.082 16.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.084 46.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.085 255.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.086 23.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.087 28.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.090 327.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.092 198.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.093 113.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.093 198.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.094 113.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.096 46.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.103 131.1
C (mp-48) <0 0 1> <1 1 1> 0.105 85.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.113 28.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.115 131.1
BN (mp-984) <0 0 1> <1 1 1> 0.129 113.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.131 115.9
GaSb (mp-1156) <1 1 1> <1 1 1> 0.138 198.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.146 208.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
234 171 171 0 0 0
171 234 171 0 0 0
171 171 234 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)
11.1 -4.7 -4.7 0 0 0
-4.7 11.1 -4.7 0 0 0
-4.7 -4.7 11.1 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Shear Modulus GV
53 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Cd Pt
Final Energy/Atom
-4.9476 eV
Corrected Energy
-19.7904 eV
-19.7904 eV = -19.7904 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)