material

FeN
ID:

mp-6988
DOI:

10.17188/1281989

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: Iron nitride Iron(III) nitride Iron nitride (1/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.313 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
6.13 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 41258 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.002 215.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.006 279.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.006 177.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.006 124.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.007 124.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.009 161.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.009 71.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.010 50.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.016 143.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 35.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.017 50.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.020 340.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.025 279.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.027 152.2
CdS (mp-672) <1 0 0> <1 0 0> 0.029 143.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.031 125.6
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.045 161.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.047 203.0
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.053 341.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.058 93.2
CdS (mp-672) <1 0 1> <1 0 0> 0.060 197.3
Ni (mp-23) <1 0 0> <1 0 0> 0.068 161.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.073 71.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.081 177.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.081 17.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.081 177.6
Ge (mp-32) <1 1 0> <1 1 0> 0.084 279.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.086 341.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.087 25.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.089 31.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.091 287.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.099 228.3
InP (mp-20351) <1 0 0> <1 0 0> 0.099 35.9
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.101 269.1
TiO2 (mp-390) <1 1 1> <1 1 1> 0.105 217.5
InP (mp-20351) <1 1 0> <1 1 0> 0.107 50.7
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.116 287.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.127 287.0
Mg (mp-153) <0 0 1> <1 1 0> 0.138 177.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.144 161.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.144 89.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.149 233.2
GaN (mp-804) <0 0 1> <1 1 0> 0.152 177.6
AlN (mp-661) <0 0 1> <1 0 0> 0.152 179.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.155 228.3
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.159 155.4
GaTe (mp-542812) <0 0 1> <1 1 0> 0.165 76.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.170 93.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.177 287.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.179 71.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
302 250 250 0 0 0
250 302 250 0 0 0
250 250 302 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
13.2 -6 -6 0 0 0
-6 13.2 -6 0 0 0
-6 -6 13.2 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
73 GPa
Bulk Modulus KV
267 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
267 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
267 GPa
Elastic Anisotropy
2.72
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
SiSn (mp-1009813) 0.0000 0.150 2
ZrC (mp-1009894) 0.0000 0.614 2
NbC (mp-1009458) 0.0000 0.596 2
RuN (mp-1009770) 0.0000 0.077 2
VN (mp-1001839) 0.0000 0.328 2
O2 (mp-1057818) 0.0000 1.954 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.135 1
Se (mp-12771) 0.0000 0.509 1
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
-8.5191 eV
Corrected Energy
-17.0383 eV
-17.0383 eV = -17.0383 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 236789
  • 184376
  • 236790
  • 41258
Submitted by
User remarks:
  • Iron nitride (1/1)

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)