material

Co3Pt

ID:

mp-865193

DOI:

10.17188/1310498


Material Details

Final Magnetic Moment
11.394 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.096 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
12.66 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 94.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.005 23.5
GaTe (mp-542812) <1 0 0> <1 1 0> 0.005 224.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.007 70.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.010 23.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.015 282.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.016 306.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.016 94.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.019 164.8
Ag (mp-124) <1 0 0> <1 0 0> 0.027 86.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.027 306.1
Ga2O3 (mp-886) <1 1 1> <1 0 1> 0.028 255.6
BN (mp-984) <0 0 1> <0 0 1> 0.034 70.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.046 117.7
Mg (mp-153) <1 1 0> <1 0 0> 0.049 86.4
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.058 280.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.065 259.2
C (mp-48) <0 0 1> <0 0 1> 0.068 164.8
Au (mp-81) <1 0 0> <1 0 0> 0.076 86.4
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.082 351.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.083 211.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.106 309.4
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.107 43.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.108 224.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.114 306.1
AlN (mp-661) <1 1 1> <1 0 1> 0.122 255.6
GaTe (mp-542812) <0 0 1> <1 1 0> 0.124 74.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.125 299.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.127 216.0
Al (mp-134) <1 1 1> <1 1 1> 0.131 309.4
Mg (mp-153) <0 0 1> <0 0 1> 0.133 164.8
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.136 280.8
GaTe (mp-542812) <1 0 1> <1 0 0> 0.141 194.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.149 324.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.154 108.0
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.157 151.2
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.165 324.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.166 159.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.166 172.8
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.167 280.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.168 132.6
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.178 159.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.183 324.0
GaN (mp-804) <1 1 0> <1 0 0> 0.189 86.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.190 151.2
Mg (mp-153) <1 1 1> <1 1 0> 0.192 149.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.193 306.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.201 108.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.202 132.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.204 132.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
323 170 131 0 0 0
170 323 131 0 0 0
131 131 398 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
4.5 -2 -0.8 0 0 0
-2 4.5 -0.8 0 0 0
-0.8 -0.8 3.1 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 13
Shear Modulus GV
92 GPa
Bulk Modulus KV
212 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
212 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
212 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Co Pt
Final Energy/Atom
-6.9425 eV
Corrected Energy
-55.5397 eV
-55.5397 eV = -55.5397 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)