material

Fe3N
ID:

mp-1804
DOI:

10.17188/1192859

Tags: Iron nitride (3/1) - epsilon Siderazot Iron nitride (3/1)- epsilon Iron nitride (3/1)

Material Details

Final Magnetic Moment
6.178 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
-0.158 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
7.42 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
P6322 [182]
Hall
P 6c 2c
Point Group
622
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 79981 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
C (mp-48) <1 0 1> <1 1 0> 0.006 139.5
NaCl (mp-22862) <1 0 0> <1 1 1> 0.006 356.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.018 56.4
GaN (mp-804) <1 1 0> <1 1 0> 0.019 174.4
BN (mp-984) <1 1 1> <1 1 1> 0.023 237.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.026 139.5
InP (mp-20351) <1 1 1> <0 0 1> 0.027 244.4
GaN (mp-804) <0 0 1> <0 0 1> 0.028 169.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.033 75.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.034 139.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.041 244.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.051 139.5
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.056 317.0
BN (mp-984) <1 1 0> <1 0 0> 0.057 100.7
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.068 110.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.070 169.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.070 169.2
InSb (mp-20012) <1 0 0> <1 0 1> 0.071 220.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.073 131.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.075 139.5
CdTe (mp-406) <1 0 0> <1 0 1> 0.075 220.4
Al (mp-134) <1 0 0> <0 0 1> 0.078 131.6
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.079 247.9
Al (mp-134) <1 1 1> <1 1 1> 0.080 198.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.081 100.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.082 302.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.083 94.0
Ag (mp-124) <1 0 0> <1 0 1> 0.089 137.7
TiO2 (mp-390) <1 1 0> <1 1 1> 0.098 158.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.098 198.1
AlN (mp-661) <1 0 1> <1 0 0> 0.100 161.1
Ge (mp-32) <1 1 0> <1 1 0> 0.102 139.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.104 75.2
C (mp-48) <1 1 0> <1 0 0> 0.107 100.7
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.108 174.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.108 198.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.109 161.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.112 75.2
ZnO (mp-2133) <1 0 1> <1 0 1> 0.115 220.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.121 302.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.121 56.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.122 161.1
Ni (mp-23) <1 1 1> <1 0 1> 0.122 192.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.129 94.0
Si (mp-149) <1 1 0> <1 0 0> 0.130 342.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.133 139.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.136 131.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.136 75.2
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.138 303.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.138 342.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
320 144 149 0 0 -1
144 320 149 0 0 1
149 149 338 0 0 0
0 0 0 107 0 0
0 0 0 0 107 0
-1 1 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.3 -1.3 0 0 0
-1.3 4.4 -1.3 0 0 0
-1.3 -1.3 4.1 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 11.4
Shear Modulus GV
96 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PdPtF6 (mp-8547) 0.4014 0.000 3
ThSnI6 (mp-28815) 0.2588 0.021 3
ThPbI6 (mp-505148) 0.3268 0.033 3
NiPtF6 (mp-612185) 0.4667 0.000 3
LiAuF6 (mp-1079483) 0.4538 0.000 3
Fe3N (mp-673635) 0.0366 0.003 2
Fe3N (mp-906903) 0.0329 0.000 2
Ni3N (mp-2033) 0.0428 0.000 2
Fe3C (mp-13154) 0.0881 0.055 2
Pd3N (mp-1079760) 0.0648 0.231 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv N
Final Energy/Atom
-8.5046 eV
Corrected Energy
-68.7589 eV
Uncorrected energy = -68.0369 eV Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV Corrected energy = -68.7589 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 79982
  • 80930
  • 20389
  • 79984
  • 79983
  • 79981
  • 184960
  • 24650
  • 33576
Submitted by
User remarks:
  • Iron nitride (3/1) - epsilon
  • Siderazot

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)