Navigation

HEAS Data Platform · Materials Science Database

Fe4C

Traditional Materials TRA

MP-ID: mp-1078579 · Space group: P2_1/m (#11)

Basic Information

Formula
Fe4C
MP-ID
mp-1078579
Elements
2
Sites
10
Density
7.8766
g/cm³
Volume
99.25
ų
Cell a
2.6528
Å
Cell b
6.0083
Å
Cell c
6.3475
Å
α Angle
78.81
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
29.74 3.0042 1.2 (0,1,2)
36.16 2.4839 10.3 (0,2,-1)
36.83 2.4406 4.3 (1,0,1)
37.17 2.4191 33.6 (1,1,0)
38.85 2.3181 24.3 (1,1,1)
41.09 2.1966 54.5 (1,1,-1)
43.32 2.0889 100.0 (0,1,3)
43.61 2.0756 1.6 (0,0,3)
44.89 2.0192 42.8 (1,0,2)
45.62 1.9885 18.4 (1,1,2)
45.64 1.9876 66.9 (0,3,1)
46.03 1.9717 21.0 (1,2,0)
46.21 1.9647 12.6 (0,3,0)
46.35 1.9589 77.0 (0,2,-2)
46.47 1.9541 93.2 (1,2,1)
48.50 1.8771 5.9 (0,2,3)
49.29 1.8486 2.7 (0,1,-3)
49.52 1.8406 57.8 (1,1,-2)
49.85 1.8295 7.8 (0,3,2)
50.32 1.8132 5.1 (1,2,-1)
51.41 1.7773 2.7 (0,3,-1)
51.55 1.7730 28.9 (1,2,2)
56.28 1.6347 19.2 (1,0,3)
58.04 1.5891 1.6 (0,3,3)
Get direct link

Energy Properties

Formation Energy/atom
0.13300
eV/atom
Energy/atom
-8.48921
eV/atom
Energy above Hull
0.1330
eV/atom
Uncorrected Energy
-8.4892
eV/atom
Volume/atom
9.92
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
14.9345
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.150470
μB/ų

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
A
Score
0.875
Family
Steel
Matrix Element
Fe · 0.800

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078579
Reference Citation

The crystal structure and related material properties of Fe4C were obtained from the Materials Project database (MP-ID: mp-1078579, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Fe4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65281500
_cell_length_b   6.00829100
_cell_length_c   6.34751616
_cell_angle_alpha   78.81154502
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe8 C2'
_cell_volume   99.24947323
_cell_formula_units_Z   2
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  0.75000000  0.10450200  0.82013600  1.0
  Fe  Fe1  1  0.25000000  0.89549800  0.17986400  1.0
  Fe  Fe2  1  0.75000000  0.82704500  0.53480900  1.0
  Fe  Fe3  1  0.25000000  0.17295500  0.46519100  1.0
  Fe  Fe4  1  0.25000000  0.31606500  0.06426700  1.0
  Fe  Fe5  1  0.75000000  0.68393500  0.93573300  1.0
  Fe  Fe6  1  0.25000000  0.47760700  0.68279100  1.0
  Fe  Fe7  1  0.75000000  0.52239300  0.31720900  1.0
  C  C8  1  0.25000000  0.87685500  0.75335700  1.0
  C  C9  1  0.75000000  0.12314500  0.24664300  1.0
Get direct link