material

CaPt5

ID:

mp-30481

DOI:

10.17188/1204887


Tags: Calcium platinum (1/5)

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
-0.534 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
15.08 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
P6/mmm [191]
Hall
-P 6 2
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.008 75.7
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.009 126.2
Cu (mp-30) <1 1 1> <1 1 0> 0.009 248.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.014 124.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.014 124.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.023 25.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.027 75.7
Cu (mp-30) <1 1 0> <1 1 0> 0.030 165.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.042 75.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.046 176.7
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.050 243.4
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.051 145.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.052 145.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.057 176.7
AlN (mp-661) <0 0 1> <0 0 1> 0.058 25.2
C (mp-48) <0 0 1> <0 0 1> 0.065 101.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.086 207.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.092 165.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.108 124.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.130 165.7
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.130 139.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.136 290.0
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.140 313.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.146 165.7
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.149 248.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.152 119.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.172 101.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.174 215.3
SiC (mp-7631) <1 0 1> <1 1 0> 0.191 290.0
GaN (mp-804) <1 1 1> <1 0 1> 0.195 278.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.198 75.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.198 75.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.199 328.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.199 167.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.201 165.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.206 25.2
Si (mp-149) <1 1 0> <1 0 0> 0.209 167.5
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.210 243.4
Ni (mp-23) <1 0 0> <1 0 1> 0.211 173.9
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.218 145.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.223 25.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.228 328.1
Al (mp-134) <1 0 0> <1 0 1> 0.234 243.4
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.239 139.1
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.248 139.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.258 215.3
KCl (mp-23193) <1 0 0> <1 0 1> 0.273 243.4
GaN (mp-804) <1 0 1> <1 1 0> 0.281 290.0
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.286 139.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.303 165.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 112 115 0 0 0
112 244 115 0 0 0
115 115 345 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
5.6 -2 -1.2 0 0 0
-2 5.6 -1.2 0 0 0
-1.2 -1.2 3.7 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0 0 0 0 0 15.2
Shear Modulus GV
72 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.17
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
-5.9127 eV
Corrected Energy
-35.4760 eV
-35.4760 eV = -35.4760 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58929

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)