material

Fe2N

ID:

mp-21476

DOI:

10.17188/1196931


Tags: Iron nitride (2/1)

Material Details

Final Magnetic Moment
11.945 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
-0.163 eV

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

Energy Above Hull / Atom
0.052 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
7.40 g/cm3

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

Decomposes To
Fe3N + 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
BN (mp-984) <0 0 1> <1 0 0> 0.002 103.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.002 337.4
LaF3 (mp-905) <0 0 1> <1 0 0> 0.003 181.7
Cu (mp-30) <1 0 0> <0 1 1> 0.007 157.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.011 35.2
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.014 157.4
Al (mp-134) <1 1 1> <1 0 0> 0.020 337.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.020 330.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.024 330.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.027 95.1
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.036 118.9
LiF (mp-1138) <1 0 0> <0 1 1> 0.037 251.8
Si (mp-149) <1 0 0> <0 1 0> 0.040 118.9
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.057 47.5
AlN (mp-661) <0 0 1> <0 1 0> 0.062 118.9
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.071 144.4
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.073 95.1
Te2W (mp-22693) <0 1 0> <0 1 0> 0.079 214.0
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.088 206.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.090 129.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.100 237.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.100 77.9
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.101 298.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.103 95.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.105 35.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.105 35.2
InAs (mp-20305) <1 0 0> <0 1 1> 0.106 188.9
Mg (mp-153) <0 0 1> <1 1 0> 0.108 35.2
Cu (mp-30) <1 1 0> <1 0 0> 0.108 129.8
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.110 66.3
InSb (mp-20012) <1 0 0> <1 0 1> 0.119 132.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.121 163.2
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.127 188.9
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.129 233.6
CdTe (mp-406) <1 0 0> <1 0 1> 0.130 132.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.131 140.8
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.132 123.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.153 129.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.154 311.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.157 176.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.174 166.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.175 129.8
Ge (mp-32) <1 1 1> <1 0 0> 0.178 233.6
Ni (mp-23) <1 0 0> <1 0 1> 0.186 99.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.187 51.9
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.187 246.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.190 103.2
BN (mp-984) <1 1 1> <0 0 1> 0.190 268.2
SiC (mp-8062) <1 0 0> <0 1 1> 0.192 94.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.196 227.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
379 163 202 0 0 0
163 357 198 0 0 0
202 198 336 0 0 0
0 0 0 92 0 0
0 0 0 0 102 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
4 -0.7 -2 0 0 0
-0.7 4.3 -2.1 0 0 0
-2 -2.1 5.4 0 0 0
0 0 0 10.9 0 0
0 0 0 0 9.8 0
0 0 0 0 0 11.4
Shear Modulus GV
90 GPa
Bulk Modulus KV
244 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
244 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
244 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: N Fe_pv
Final Energy/Atom
-8.4544 eV
Corrected Energy
-101.4526 eV
-101.4526 eV = -101.4526 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150889
  • 152811

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)