material

FeN

ID:

mp-1008929

DOI:

10.17188/1325170


Material Details

Final Magnetic Moment
2.414 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
0.069 eV

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

Energy Above Hull / Atom
0.380 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
6.83 g/cm3

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

Decomposes To
FeN
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
Fm3m [225]
Hall
-F 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]
LiF (mp-1138) <1 1 1> <1 1 1> 0.001 28.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 23.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 16.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.002 201.8
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.002 306.1
Si (mp-149) <1 0 0> <1 0 0> 0.002 149.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 149.8
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.004 115.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.004 94.2
Ge (mp-32) <1 1 0> <1 1 0> 0.004 47.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.004 28.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.004 66.6
Ge (mp-32) <1 0 0> <1 0 0> 0.004 33.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.004 28.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.006 259.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.011 266.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.011 201.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.012 94.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.017 70.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.020 216.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.023 115.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.023 115.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.023 201.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.026 259.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.029 47.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.030 33.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.033 94.2
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.046 259.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.047 188.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.047 86.5
GaN (mp-804) <0 0 1> <1 1 1> 0.055 115.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.055 47.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.056 306.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.058 33.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.061 188.3
Mg (mp-153) <0 0 1> <1 1 1> 0.065 115.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.067 316.3
BN (mp-984) <0 0 1> <1 1 1> 0.071 86.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.077 333.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.078 211.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.083 259.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.087 149.8
CdS (mp-672) <1 0 1> <1 1 0> 0.089 164.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.096 86.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.097 259.0
CdS (mp-672) <0 0 1> <1 1 1> 0.098 201.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.105 133.2
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.119 230.7
Ni (mp-23) <1 1 1> <1 1 1> 0.119 86.5
Ni (mp-23) <1 1 0> <1 1 0> 0.122 70.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
362 112 112 0 -0 -0
112 362 112 -0 0 -0
112 112 362 -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)
3.2 -0.8 -0.8 0 0 0
-0.8 3.2 -0.8 0 0 0
-0.8 -0.8 3.2 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
93 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Fe_pv N
Final Energy/Atom
-8.1382 eV
Corrected Energy
-16.2764 eV
-16.2764 eV = -16.2764 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)