Fe3N

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-673635 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Fe3N

MP-ID

mp-673635

Elements

Sites

Density

7.4522

g/cm³

Volume

323.62

Å³

Cell a

4.6569

Cell b

4.6569

Cell c

17.2310

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
30.36	2.9441	1.5	(1,0,-1,4)
38.67	2.3285	18.1	(2,-1,-1,0)
41.95	2.1539	22.6	(0,0,0,8)
44.22	2.0484	100.0	(2,-1,-1,4)
58.36	1.5811	17.2	(2,-1,-1,8)
69.98	1.3443	16.6	(3,0,-3,0)
78.21	1.2222	15.9	(2,-1,-1,12)
82.93	1.1642	1.2	(4,-2,-2,0)
85.06	1.1404	5.0	(3,-3,0,8)
85.06	1.1404	10.0	(3,0,-3,8)
86.62	1.1239	12.0	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

-0.15478

eV/atom

Energy/atom

-8.59187

eV/atom

Energy above Hull

0.0030

eV/atom

Uncorrected Energy

-8.5016

eV/atom

Volume/atom

10.11

Å³

c/a Ratio

3.7001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

47.8907

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.147980

μB/Å³

Elastic Properties

K_VRH

201.279

GPa

G_VRH

93.123

GPa

Young's Modulus E

242.042

GPa

Poisson Ratio ν

0.300

Pugh Ratio K/G

2.161

Vickers Hardness Est.

8.515

GPa

Ductility

Brittle

Anisotropy

0.054

Lame λ

139.197

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.929

Family

Fe-based Alloy

Matrix Element

Fe · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0540

Homogeneous Poisson ν

0.3000

Debye Temperature

543.4

Sound Velocity

3,948.3

m/s

Homogeneity

0.3000

Related Tasks

Related computation task IDs (2)

aaacbxtj aaadzcgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673635

Reference Citation

The crystal structure and related material properties of Fe3N were obtained from the Materials Project database (MP-ID: mp-673635, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Fe3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65689220
_cell_length_b   4.65689220
_cell_length_c   17.23102400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3N
_chemical_formula_sum   'Fe24 N8'
_cell_volume   323.61904770
_cell_formula_units_Z   8
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  0.00595400  0.33966100  0.93771600  1.0
  Fe  Fe1  1  0.99956200  0.32771100  0.18733400  1.0
  Fe  Fe2  1  0.00006200  0.32592800  0.68764800  1.0
  Fe  Fe3  1  0.33370700  0.33966100  0.06228400  1.0
  Fe  Fe4  1  0.32670500  0.32684200  0.56258900  1.0
  Fe  Fe5  1  0.32586600  0.32592800  0.31235200  1.0
  Fe  Fe6  1  0.32815000  0.32771100  0.81266600  1.0
  Fe  Fe7  1  0.66033900  0.66629300  0.93771600  1.0
  Fe  Fe8  1  0.67228900  0.67185000  0.18733400  1.0
  Fe  Fe9  1  0.67407200  0.67413400  0.68764800  1.0
  Fe  Fe10  1  0.67315800  0.67329500  0.43741100  1.0
  Fe  Fe11  1  0.33370700  0.99404600  0.93771600  1.0
  Fe  Fe12  1  0.32815000  0.00043800  0.18733400  1.0
  Fe  Fe13  1  0.32670500  0.99986300  0.43741100  1.0
  Fe  Fe14  1  0.32586600  0.99993800  0.68764800  1.0
  Fe  Fe15  1  0.66033900  0.99404600  0.06228400  1.0
  Fe  Fe16  1  0.67407200  0.99993800  0.31235200  1.0
  Fe  Fe17  1  0.67315800  0.99986300  0.56258900  1.0
  Fe  Fe18  1  0.67228900  0.00043800  0.81266600  1.0
  Fe  Fe19  1  0.00595400  0.66629300  0.06228400  1.0
  Fe  Fe20  1  0.00006200  0.67413400  0.31235200  1.0
  Fe  Fe21  1  0.00013700  0.67329500  0.56258900  1.0
  Fe  Fe22  1  0.99956200  0.67185000  0.81266600  1.0
  Fe  Fe23  1  0.00013700  0.32684200  0.43741100  1.0
  N  N24  1  0.33333300  0.66666700  0.24946100  1.0
  N  N25  1  0.33333300  0.66666700  0.50000000  1.0
  N  N26  1  0.33333300  0.66666700  0.75053900  1.0
  N  N27  1  0.00000000  0.00000000  0.00000000  1.0
  N  N28  1  0.66666700  0.33333300  0.12464900  1.0
  N  N29  1  0.66666700  0.33333300  0.37499800  1.0
  N  N30  1  0.66666700  0.33333300  0.62500200  1.0
  N  N31  1  0.66666700  0.33333300  0.87535100  1.0

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