material

CoPt3

ID:

mp-922

DOI:

10.17188/1313056


Tags: Cobalt platinum (1/3) - ordered Cobalt platinum (1/3)

Material Details

Final Magnetic Moment
2.899 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.066 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
18.18 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

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]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.002 183.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.004 30.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.004 42.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.016 128.4
Mg (mp-153) <1 0 0> <1 1 0> 0.021 149.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.021 136.2
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.026 235.4
Mg (mp-153) <0 0 1> <1 1 1> 0.029 26.2
WS2 (mp-224) <1 1 0> <1 1 0> 0.029 235.4
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.030 235.4
InP (mp-20351) <1 1 1> <1 1 1> 0.030 183.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.031 192.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.033 30.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.034 42.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.035 42.8
WS2 (mp-224) <1 1 1> <1 1 1> 0.035 78.6
Ni (mp-23) <1 1 0> <1 1 0> 0.041 192.6
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.042 299.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.049 192.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.058 321.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.061 332.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.072 64.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.079 166.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.081 227.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.083 256.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.084 183.4
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.091 151.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.092 235.4
BN (mp-984) <0 0 1> <1 1 1> 0.100 104.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.102 26.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.103 26.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.107 52.4
WS2 (mp-224) <1 0 1> <1 1 0> 0.112 278.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.115 75.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.135 60.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.141 75.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.147 183.4
Si (mp-149) <1 0 0> <1 0 0> 0.152 30.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.158 85.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.159 107.0
Si (mp-149) <1 1 0> <1 1 0> 0.159 42.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.161 317.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.164 30.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.166 287.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.172 42.8
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.188 287.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.192 136.2
Cu (mp-30) <1 1 1> <1 1 0> 0.193 342.4
C (mp-48) <1 0 0> <1 1 0> 0.197 171.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.204 107.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
309 176 176 0 0 0
176 309 176 0 0 0
176 176 309 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
5.5 -2 -2 0 0 0
-2 5.5 -2 0 0 0
-2 -2 5.5 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
94 GPa
Bulk Modulus KV
221 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
221 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
221 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Co Pt
Final Energy/Atom
-6.3848 eV
Corrected Energy
-25.5394 eV
-25.5394 eV = -25.5394 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107048
  • 102624

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)