material

Cr3Pt

ID:

mp-446

DOI:

10.17188/1208169


Tags: Chromium platinum (3/1)

Material Details

Final Magnetic Moment
0.005 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
-0.019 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.067 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
11.40 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CrPt3 + Cr
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
Pm3n [223]
Hall
-P 4n 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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 109.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 37.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.001 265.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.004 265.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.007 196.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.010 123.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.013 185.6
Mg (mp-153) <0 0 1> <1 1 1> 0.016 113.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.021 61.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.021 43.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.026 92.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.032 131.3
Al (mp-134) <1 1 1> <1 1 1> 0.034 113.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.035 61.9
Al (mp-134) <1 1 0> <1 1 0> 0.035 92.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.035 43.8
Au (mp-81) <1 0 0> <1 0 0> 0.036 87.5
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.051 189.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.057 21.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.063 92.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.066 151.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.071 61.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.072 265.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.072 113.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.073 113.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.077 43.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.078 309.4
SiC (mp-7631) <1 1 1> <1 1 0> 0.079 247.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.082 92.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.088 109.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.099 113.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.101 92.8
BN (mp-984) <0 0 1> <1 1 1> 0.104 37.9
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.104 189.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.112 265.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.112 92.8
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.120 265.2
AlN (mp-661) <1 0 0> <1 0 0> 0.123 284.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.126 37.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.128 21.9
Ag (mp-124) <1 0 0> <1 0 0> 0.129 87.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.150 37.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.152 37.9
Ge (mp-32) <1 1 0> <1 1 0> 0.158 92.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.160 240.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.162 278.4
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.163 189.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.169 92.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.172 92.8
AlN (mp-661) <1 0 1> <1 1 1> 0.173 265.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
411 165 165 0 0 0
165 411 165 0 0 0
165 165 411 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.9 -0.9 0 0 0
-0.9 3.2 -0.9 0 0 0
-0.9 -0.9 3.2 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 20.8
Shear Modulus GV
78 GPa
Bulk Modulus KV
247 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
247 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
247 GPa
Elastic Anisotropy
1.13
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Pt
Final Energy/Atom
-8.7620 eV
Corrected Energy
-70.0962 eV
-70.0962 eV = -70.0962 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 102836
  • 102837

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)