Fe8N3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-673174 · Space group: C2 (#5)
Basic Information
Formula
Fe8N3
MP-ID
mp-673174
Elements
2
Sites
33
Density
7.4401
g/cm³
Volume
327.27
ų
Cell a
9.1837
Å
Cell b
9.1837
Å
Cell c
4.6842
Å
α Angle
89.99
°
β Angle
89.99
°
γ Angle
124.07
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.26 | 2.9535 | 1.7 | (2,0,-2,1) |
| 30.27 | 2.9526 | 1.6 | (3,-1,-2,0) |
| 30.28 | 2.9522 | 1.6 | (2,0,-2,-1) |
| 38.44 | 2.3421 | 16.9 | (0,0,0,2) |
| 38.44 | 2.3417 | 34.8 | (3,-3,0,1) |
| 41.96 | 2.1534 | 64.8 | (2,2,-4,0) |
| 44.00 | 2.0580 | 50.6 | (1,1,-2,2) |
| 44.01 | 2.0575 | 97.2 | (4,-2,-2,1) |
| 44.02 | 2.0571 | 49.0 | (1,1,-2,-2) |
| 44.02 | 2.0570 | 100.0 | (4,-2,-2,-1) |
| 58.18 | 1.5856 | 8.8 | (2,2,-4,2) |
| 58.20 | 1.5853 | 17.0 | (5,-1,-4,1) |
| 58.21 | 1.5849 | 18.0 | (5,-1,-4,-1) |
| 58.22 | 1.5848 | 8.3 | (2,2,-4,-2) |
| 69.52 | 1.3521 | 33.6 | (3,-3,0,3) |
| 69.54 | 1.3519 | 16.7 | (6,-6,0,0) |
| 78.06 | 1.2243 | 7.6 | (3,3,-6,2) |
| 78.07 | 1.2241 | 16.0 | (6,0,-6,1) |
| 78.09 | 1.2238 | 15.0 | (6,0,-6,-1) |
| 78.10 | 1.2237 | 8.1 | (3,3,-6,-2) |
| 82.34 | 1.1710 | 1.8 | (0,0,0,4) |
| 82.36 | 1.1708 | 3.3 | (6,-6,0,2) |
| 84.61 | 1.1453 | 14.6 | (5,-1,-4,3) |
| 84.65 | 1.1450 | 14.5 | (8,-4,-4,0) |
Energy Properties
Formation Energy/atom
-0.15445
eV/atom
Energy/atom
-8.58854
eV/atom
Energy above Hull
0.0175
eV/atom
Uncorrected Energy
-8.4901
eV/atom
Volume/atom
9.92
ų
c/a Ratio
0.5101
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
44.8375
μB
Mag. Ordering
FM
Mag. Sites
24
Magnetization/Volume
0.137010
μB/ų
Elastic Properties
KVRH
210.460
GPa
GVRH
93.260
GPa
Young's Modulus E
243.773
GPa
Poisson Ratio ν
0.307
Pugh Ratio K/G
2.257
Vickers Hardness Est.
7.958
GPa
Ductility
Brittle
Anisotropy
0.062
Lame λ
148.287
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.727
Element Family
N/A
Solute Fraction
0.273
Interstitial Fraction
0.273
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.920
Family
Fe-based Alloy
Matrix Element
Fe · 0.727
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0620
Homogeneous Poisson ν
0.3070
Debye Temperature
548.3
K
Sound Velocity
3,958.1
m/s
Homogeneity
0.3070
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673174
Reference Citation
The crystal structure and related material properties of Fe8N3 were obtained from the Materials Project database (MP-ID: mp-673174, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Fe8N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18370994
_cell_length_b 9.18370994
_cell_length_c 4.68417068
_cell_angle_alpha 89.98556771
_cell_angle_beta 89.98556771
_cell_angle_gamma 124.06654598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe8N3
_chemical_formula_sum 'Fe24 N9'
_cell_volume 327.26723219
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.91561300 0.83261700 0.67235500 1.0
Fe Fe1 1 0.66638200 0.08372800 0.16593600 1.0
Fe Fe2 1 0.83466900 0.91262200 0.16197700 1.0
Fe Fe3 1 0.83116000 0.42009800 0.33661900 1.0
Fe Fe4 1 0.41949800 0.33291300 0.66284000 1.0
Fe Fe5 1 0.57990200 0.16884000 0.66338100 1.0
Fe Fe6 1 0.74952500 0.99829100 0.66566000 1.0
Fe Fe7 1 0.74890400 0.49850900 0.82840500 1.0
Fe Fe8 1 0.91627200 0.33361700 0.83406400 1.0
Fe Fe9 1 0.58079200 0.66706900 0.83543000 1.0
Fe Fe10 1 0.16920000 0.58306700 0.16069800 1.0
Fe Fe11 1 0.33293100 0.41920800 0.16457000 1.0
Fe Fe12 1 0.50149100 0.25109600 0.17159500 1.0
Fe Fe13 1 0.50029500 0.74860700 0.32604500 1.0
Fe Fe14 1 0.33052000 0.91435600 0.32913700 1.0
Fe Fe15 1 0.66708700 0.58050200 0.33716000 1.0
Fe Fe16 1 0.08564400 0.66948000 0.67086300 1.0
Fe Fe17 1 0.25139300 0.49970500 0.67395500 1.0
Fe Fe18 1 0.24702700 0.00198800 0.83853100 1.0
Fe Fe19 1 0.08737800 0.16533100 0.83802300 1.0
Fe Fe20 1 0.41693300 0.83080000 0.83930200 1.0
Fe Fe21 1 0.99801200 0.75297300 0.16146900 1.0
Fe Fe22 1 0.00170900 0.25047500 0.33434000 1.0
Fe Fe23 1 0.16738300 0.08438700 0.32764500 1.0
N N24 1 0.87867400 0.12132600 0.00000000 1.0
N N25 1 0.95832800 0.54203300 0.99437200 1.0
N N26 1 0.78804000 0.21196000 0.50000000 1.0
N N27 1 0.70809900 0.79089900 0.50083200 1.0
N N28 1 0.54132900 0.45867100 0.00000000 1.0
N N29 1 0.45796700 0.04167200 0.00562800 1.0
N N30 1 0.29514300 0.70485700 0.50000000 1.0
N N31 1 0.12183200 0.87816800 0.50000000 1.0
N N32 1 0.20910100 0.29190100 0.49916800 1.0
