material

Fe3RhN

ID:

mp-580234

DOI:

10.17188/1272672


Tags: Rodium iron nitride (1/3/1)

Material Details

Final Magnetic Moment
8.924 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
-0.154 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
8.26 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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 188.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.000 133.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 230.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 188.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 133.5
BN (mp-984) <1 1 0> <1 1 0> 0.002 167.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.004 167.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.014 77.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.020 281.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.021 62.9
Ge (mp-32) <1 1 0> <1 1 0> 0.022 188.8
Ge (mp-32) <1 0 0> <1 0 0> 0.023 133.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.026 237.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.028 311.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.028 62.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.035 222.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.038 311.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.044 42.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.044 222.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.045 29.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.049 311.6
Si (mp-149) <1 1 0> <1 1 0> 0.050 42.0
Si (mp-149) <1 0 0> <1 0 0> 0.051 29.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.053 281.9
Cu (mp-30) <1 1 0> <1 1 0> 0.056 167.9
Cu (mp-30) <1 0 0> <1 0 0> 0.058 118.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.066 83.9
Te2W (mp-22693) <1 0 0> <1 1 0> 0.071 293.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.074 188.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.076 296.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.076 133.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.078 252.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.079 281.9
AlN (mp-661) <0 0 1> <1 1 1> 0.087 25.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.100 179.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.106 77.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.107 62.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.122 188.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.126 133.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.128 163.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.130 77.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.131 62.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.132 326.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.139 25.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.145 296.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.148 230.8
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.152 308.4
Ni (mp-23) <1 1 0> <1 1 0> 0.152 188.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.154 293.8
C (mp-48) <1 0 1> <1 0 0> 0.160 222.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
338 131 131 0 0 0
131 338 131 0 0 0
131 131 338 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.1 -1.1 0 0 0
-1.1 3.8 -1.1 0 0 0
-1.1 -1.1 3.8 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.9
Shear Modulus GV
84 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
0.16
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: Fe_pv Rh_pv N
Final Energy/Atom
-8.2905 eV
Corrected Energy
-41.4525 eV
-41.4525 eV = -41.4525 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 153274

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)