material

CaPt2

ID:

mp-842

DOI:

10.17188/1308093


Tags: Calcium platinum (1/2)

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
Unknown
Formation Energy / Atom
-0.942 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
12.40 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 253.1
Ge (mp-32) <1 0 0> <1 0 0> 0.003 298.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.003 238.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 59.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.004 84.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 298.3
Si (mp-149) <1 0 0> <1 0 0> 0.006 59.7
Si (mp-149) <1 1 0> <1 1 0> 0.006 84.4
Al (mp-134) <1 1 0> <1 1 0> 0.006 253.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.023 253.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.024 298.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.024 179.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.033 298.3
BN (mp-984) <1 1 0> <1 1 0> 0.038 168.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.052 168.8
Au (mp-81) <1 0 0> <1 0 0> 0.063 298.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.087 253.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.129 253.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.129 253.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.142 84.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.151 238.7
Ag (mp-124) <1 0 0> <1 0 0> 0.162 298.3
Cu (mp-30) <1 0 0> <1 0 0> 0.163 119.3
Cu (mp-30) <1 1 0> <1 1 0> 0.170 168.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.171 298.3
BN (mp-984) <1 1 1> <1 0 0> 0.175 238.7
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.209 253.1
Al (mp-134) <1 0 0> <1 0 0> 0.217 298.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.235 59.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.241 298.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.246 84.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.257 253.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.297 253.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.298 238.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.316 103.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.340 298.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.350 59.7
ZnO (mp-2133) <1 1 1> <1 1 0> 0.355 253.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.366 84.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.380 103.3
C (mp-48) <1 0 0> <1 1 0> 0.434 253.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.452 298.3
C (mp-48) <1 1 0> <1 1 0> 0.465 168.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.482 179.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.491 298.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.514 253.1
AlN (mp-661) <1 0 0> <1 0 0> 0.532 238.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.532 253.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.537 298.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.563 253.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
192 102 102 0 0 0
102 192 102 0 0 0
102 102 192 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
8.3 -2.9 -2.9 0 0 0
-2.9 8.3 -2.9 0 0 0
-2.9 -2.9 8.3 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
61 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Pt
Final Energy/Atom
-5.6448 eV
Corrected Energy
-33.8689 eV
-33.8689 eV = -33.8689 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108147
  • 109140

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)