material

CrPt3

ID:

mp-2515

DOI:

10.17188/1200529


Tags: Chromium platinum (1/3)

Material Details

Final Magnetic Moment
2.744 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
-0.258 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
17.54 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
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%)

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]
Ni (mp-23) <1 0 0> <1 0 0> 0.000 61.5
Ag (mp-124) <1 0 0> <1 0 0> 0.000 138.4
Ag (mp-124) <1 1 0> <1 1 0> 0.000 195.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.000 106.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 79.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.006 76.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.010 174.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.018 76.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.020 61.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.020 87.0
CsI (mp-614603) <1 1 1> <1 1 1> 0.020 106.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.023 186.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.032 76.9
C (mp-48) <1 0 0> <1 1 0> 0.034 174.0
Au (mp-81) <1 0 0> <1 0 0> 0.038 138.4
Au (mp-81) <1 1 0> <1 1 0> 0.040 195.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.040 138.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.042 76.9
Mg (mp-153) <1 1 0> <1 1 0> 0.043 87.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.047 76.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.048 61.5
CdS (mp-672) <0 0 1> <1 1 1> 0.057 106.6
GaN (mp-804) <1 1 0> <1 1 0> 0.057 87.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.063 26.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.064 26.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.073 30.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.086 76.9
GaN (mp-804) <0 0 1> <1 1 1> 0.100 26.6
GaN (mp-804) <1 0 0> <1 1 0> 0.101 152.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.141 30.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.146 43.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.147 53.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.153 276.8
InP (mp-20351) <1 1 1> <1 1 1> 0.160 186.5
Mg (mp-153) <0 0 1> <1 1 1> 0.164 26.6
Mg (mp-153) <1 1 1> <1 1 1> 0.164 213.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.166 106.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.171 138.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.182 61.5
Mg (mp-153) <1 0 0> <1 1 0> 0.182 152.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.183 106.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.184 43.5
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.187 152.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.189 282.8
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.198 239.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.200 230.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.210 43.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.212 217.5
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.232 53.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.247 30.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
332 180 180 0 0 0
180 332 180 0 0 0
180 180 332 0 0 0
0 0 0 115 0 0
0 0 0 0 115 0
0 0 0 0 0 115
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.7 -1.7 0 0 0
-1.7 4.9 -1.7 0 0 0
-1.7 -1.7 4.9 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 8.7
Shear Modulus GV
99 GPa
Bulk Modulus KV
231 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
231 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
231 GPa
Elastic Anisotropy
0.20
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: Cr_pv Pt
Final Energy/Atom
-7.2089 eV
Corrected Energy
-28.8357 eV
-28.8357 eV = -28.8357 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 626546
  • 102834

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)