material

Cr3PtN

ID:

mp-10374

DOI:

10.17188/1187050


Tags: Chromium platinum nitride (3/1/1)

Material Details

Final Magnetic Moment
1.043 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
-0.407 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
10.70 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]
Ge (mp-32) <1 1 0> <1 1 0> 0.001 187.7
Ge (mp-32) <1 0 0> <1 0 0> 0.001 132.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.003 76.6
Cu (mp-30) <1 1 0> <1 1 0> 0.007 166.9
Cu (mp-30) <1 0 0> <1 0 0> 0.007 118.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.015 187.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.016 166.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.016 132.7
AlN (mp-661) <0 0 1> <1 1 1> 0.023 25.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.027 187.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.029 229.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.029 132.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.029 62.6
BN (mp-984) <1 1 0> <1 1 0> 0.031 166.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.034 76.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.035 62.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.037 309.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.039 187.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.041 132.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.044 280.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.045 187.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.048 132.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.052 76.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.052 62.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.058 25.5
C (mp-48) <1 0 1> <1 0 0> 0.085 221.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.089 83.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.099 221.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.104 62.6
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.109 280.2
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.136 306.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.155 236.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.155 295.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.160 309.7
Te2W (mp-22693) <1 0 0> <1 1 0> 0.165 292.0
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.173 127.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.179 221.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.179 125.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.186 73.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.187 250.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.201 41.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.212 29.5
Si (mp-149) <1 1 0> <1 1 0> 0.216 41.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.221 309.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.224 280.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.225 166.9
Si (mp-149) <1 0 0> <1 0 0> 0.227 29.5
GaTe (mp-542812) <1 0 0> <1 1 0> 0.236 271.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.253 324.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.261 162.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
535 133 133 0 0 0
133 535 133 0 0 0
133 133 535 0 0 0
0 0 0 135 0 0
0 0 0 0 135 0
0 0 0 0 0 135
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.4 -0.4 0 0 0
-0.4 2.1 -0.4 0 0 0
-0.4 -0.4 2.1 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7.4
Shear Modulus GV
161 GPa
Bulk Modulus KV
267 GPa
Shear Modulus GR
155 GPa
Bulk Modulus KR
267 GPa
Shear Modulus GVRH
158 GPa
Bulk Modulus KVRH
267 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: N Cr_pv Pt
Final Energy/Atom
-8.9918 eV
Corrected Energy
-44.9589 eV
-44.9589 eV = -44.9589 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53142

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)