material

Fe3PtN

ID:

mp-579496

DOI:

10.17188/1276701


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

Material Details

Final Magnetic Moment
8.220 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.261 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
10.87 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
SiC (mp-7631) <1 0 1> <1 0 0> 0.005 238.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.006 42.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.006 29.8
Si (mp-149) <1 1 0> <1 1 0> 0.009 42.2
Si (mp-149) <1 0 0> <1 0 0> 0.009 29.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.009 313.0
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.019 283.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.020 189.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.021 134.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.024 283.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.027 63.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.028 231.9
BN (mp-984) <0 0 1> <1 1 1> 0.028 103.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.029 189.7
BN (mp-984) <1 1 0> <1 1 0> 0.029 168.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.030 134.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.035 223.6
LaF3 (mp-905) <0 0 1> <1 1 1> 0.037 180.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.042 168.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.065 223.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.069 77.5
Ni (mp-23) <1 1 0> <1 1 0> 0.072 189.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.073 295.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.081 231.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.083 313.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.085 63.2
Ge (mp-32) <1 1 0> <1 1 0> 0.086 189.7
Ge (mp-32) <1 0 0> <1 0 0> 0.088 134.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.104 223.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.106 189.7
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.111 316.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.113 253.4
Te2W (mp-22693) <1 0 0> <1 1 0> 0.115 295.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.124 298.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.134 84.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.135 63.2
Cu (mp-30) <1 1 0> <1 1 0> 0.150 168.7
Cu (mp-30) <1 0 0> <1 0 0> 0.154 119.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.157 164.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.167 274.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.169 42.2
Te2W (mp-22693) <0 1 0> <1 0 0> 0.176 268.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.179 189.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.179 283.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.183 134.2
TiO2 (mp-390) <1 1 1> <1 0 0> 0.193 164.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.197 328.0
AlN (mp-661) <0 0 1> <1 1 1> 0.200 25.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.209 126.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.215 298.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
370 136 136 0 0 0
136 370 136 0 0 0
136 136 370 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.9 -0.9 0 0 0
-0.9 3.4 -0.9 0 0 0
-0.9 -0.9 3.4 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Shear Modulus GV
101 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
214 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
214 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Pt N
Final Energy/Atom
-8.1392 eV
Corrected Energy
-40.6961 eV
-40.6961 eV = -40.6961 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44864

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)