material

Fe4N

ID:

mp-535

DOI:

10.17188/1263555


Tags: Iron nitride (4/1) - gamma Iron nitride (4/1) - gamma' Iron nitride (4/1) Roaldite

Material Details

Final Magnetic Moment
9.939 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
-0.115 eV

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

Energy Above Hull / Atom
0.019 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
7.21 g/cm3

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

Decomposes To
Fe3N + Fe
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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 72.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 183.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 129.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.002 81.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.002 99.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 81.5
SiC (mp-11714) <1 1 0> <1 1 0> 0.002 163.0
C (mp-66) <1 1 0> <1 1 0> 0.004 163.0
C (mp-66) <1 0 0> <1 0 0> 0.004 115.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 183.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 129.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.004 74.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.004 61.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.006 25.0
SiC (mp-7631) <1 1 1> <1 0 0> 0.007 244.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.008 25.0
C (mp-48) <0 0 1> <1 1 1> 0.009 99.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.014 163.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.016 163.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.018 163.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.022 163.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.023 14.4
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.026 285.3
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.026 285.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.027 224.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.027 72.0
Al (mp-134) <1 1 0> <1 1 0> 0.030 183.4
Al (mp-134) <1 0 0> <1 0 0> 0.032 129.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.032 163.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.032 230.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.035 100.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.041 259.3
GaSe (mp-1943) <1 0 1> <1 0 0> 0.046 273.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.049 115.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.051 201.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.053 216.1
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.059 305.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.061 163.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.064 142.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.067 183.4
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.077 174.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.081 129.7
AlN (mp-661) <1 1 0> <1 1 0> 0.089 81.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.089 72.0
SiC (mp-11714) <1 0 1> <1 1 0> 0.092 163.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.093 174.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.094 183.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.095 122.3
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.095 124.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.100 285.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
316 132 132 0 0 0
132 316 132 0 0 0
132 132 316 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.2 -1.2 0 0 0
-1.2 4.2 -1.2 0 0 0
-1.2 -1.2 4.2 0 0 0
0 0 0 24.5 0 0
0 0 0 0 24.5 0
0 0 0 0 0 24.5
Shear Modulus GV
61 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.85
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: N Fe_pv
Final Energy/Atom
-8.4739 eV
Corrected Energy
-42.3697 eV
-42.3697 eV = -42.3697 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60195
  • 79980
  • 53502

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)