material

CoPt

ID:

mp-949

DOI:

10.17188/1313278


Tags: Cobalt platinum (1/1)

Material Details

Final Magnetic Moment
4.470 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
-0.089 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
15.54 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.000 72.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.005 140.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.005 40.2
Al (mp-134) <1 0 0> <0 0 1> 0.019 65.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.022 211.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.024 36.4
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.036 128.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.041 152.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.042 152.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.043 65.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.063 150.8
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.065 140.8
Al2O3 (mp-1143) <1 1 1> <1 1 1> 0.071 111.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.073 65.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.074 233.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.081 58.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.085 58.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.088 65.5
MgO (mp-1265) <1 1 0> <1 1 1> 0.096 127.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.097 85.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.109 36.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.112 211.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.127 138.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.136 65.5
TePb (mp-19717) <1 1 1> <1 0 1> 0.136 74.5
AlN (mp-661) <1 1 1> <1 0 0> 0.138 140.8
LaF3 (mp-905) <1 1 0> <1 0 0> 0.144 281.6
NaCl (mp-22862) <1 1 1> <1 0 1> 0.149 111.7
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.175 161.4
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.177 127.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.179 128.0
Ge (mp-32) <1 0 0> <0 0 1> 0.196 65.5
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.198 160.2
AlN (mp-661) <1 1 0> <1 0 0> 0.204 80.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.207 225.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.207 182.0
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.216 143.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.220 211.2
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.225 138.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.229 255.6
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.229 95.9
C (mp-66) <1 1 1> <1 0 0> 0.230 201.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.236 160.9
Si (mp-149) <1 1 1> <1 1 1> 0.242 255.6
Te2W (mp-22693) <0 1 1> <1 0 1> 0.250 235.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.256 201.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.263 160.9
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.278 160.9
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.279 143.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.279 254.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
409 94 159 0 0 0
94 409 159 0 0 0
159 159 303 0 0 0
0 0 0 132 0 0
0 0 0 0 132 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.1 -1.6 0 0 0
-0.1 3.1 -1.6 0 0 0
-1.6 -1.6 4.9 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 14.5
Shear Modulus GV
114 GPa
Bulk Modulus KV
216 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
216 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
216 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Co Pt
Final Energy/Atom
-6.6711 eV
Corrected Energy
-26.6845 eV
-26.6845 eV = -26.6845 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102620
  • 624781
  • 624775

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)