Fe4C

Traditional Materials TRA

MP-ID: mp-1070333 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Fe4C

MP-ID

mp-1070333

Elements

Sites

Density

8.5312

g/cm³

Volume

45.82

Å³

Cell a

4.4798

Cell b

4.4798

Cell c

4.4798

α Angle

94.36

β Angle

94.36

γ Angle

147.98

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
29.33	3.0448	5.8	(1,-1,1)
39.35	2.2897	30.5	(1,0,-1)
41.96	2.1530	28.6	(2,-2,0)
47.20	1.9257	69.8	(2,-2,1)
49.83	1.8300	100.0	(2,-1,0)
58.88	1.5685	1.9	(2,-1,-2)
60.85	1.5224	3.8	(2,-2,2)
67.13	1.3944	8.1	(1,0,-3)
68.96	1.3617	9.9	(3,-3,1)
74.90	1.2678	19.0	(3,-2,1)
77.21	1.2355	7.3	(1,1,-1)
89.77	1.0924	20.7	(1,0,-4)

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Energy Properties

Formation Energy/atom

0.27903

eV/atom

Energy/atom

-8.34318

eV/atom

Energy above Hull

0.2790

eV/atom

Uncorrected Energy

-8.3432

eV/atom

Volume/atom

9.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.800

Element Family

N/A

Solute Fraction

0.200

Interstitial Fraction

0.200

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.778

Family

Steel

Matrix Element

Fe · 0.800

Related Tasks

Related computation task IDs (5)

aaacixpe aaaddkdf aaadwjoc aaaetqyi aaafckno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070333

Reference Citation

The crystal structure and related material properties of Fe4C were obtained from the Materials Project database (MP-ID: mp-1070333, 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_Fe4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47977609
_cell_length_b   4.47977609
_cell_length_c   4.47977609
_cell_angle_alpha   94.36237434
_cell_angle_beta   94.36237434
_cell_angle_gamma   147.98091006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe4 C1'
_cell_volume   45.81745859
_cell_formula_units_Z   1
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  0.23659800  0.57428200  0.81088000  1.0
  Fe  Fe1  1  0.76340200  0.42571800  0.18912000  1.0
  Fe  Fe2  1  0.42571800  0.23659800  0.66231600  1.0
  Fe  Fe3  1  0.57428200  0.76340200  0.33768400  1.0
  C  C4  1  0.00000000  0.00000000  0.00000000  1.0

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