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Fe5C2

Traditional Materials TRA

MP-ID: mp-645339 · Space group: P2/c (#13)

Basic Information

Formula
Fe5C2
MP-ID
mp-645339
Elements
2
Sites
28
Density
7.7597
g/cm³
Volume
259.57
ų
Cell a
4.5229
Å
Cell b
5.0041
Å
Cell c
11.9855
Å
α Angle
73.11
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/c
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
34.03 2.6346 9.0 (1,1,-2)
36.22 2.4803 8.5 (0,2,2)
37.27 2.4124 8.6 (1,1,4)
37.57 2.3942 8.6 (0,2,0)
39.86 2.2615 23.8 (2,0,0)
41.35 2.1833 31.9 (1,2,1)
41.53 2.1746 24.7 (0,2,4)
43.23 2.0929 16.2 (1,2,3)
44.01 2.0577 58.7 (2,1,1)
44.28 2.0457 100.0 (1,0,5)
45.07 2.0114 20.3 (0,2,-2)
45.55 1.9917 35.3 (1,2,-1)
45.96 1.9747 18.5 (1,1,-4)
46.04 1.9713 11.8 (2,1,-1)
47.57 1.9115 3.6 (0,0,6)
47.77 1.9040 24.6 (2,1,3)
50.20 1.8175 14.5 (1,1,6)
50.63 1.8030 22.4 (1,2,5)
51.47 1.7756 1.7 (2,0,4)
51.82 1.7644 14.7 (0,2,6)
53.37 1.7167 8.8 (2,1,-3)
54.71 1.6778 8.2 (1,2,-3)
54.94 1.6711 2.8 (2,2,2)
55.93 1.6440 3.8 (2,2,0)
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Energy Properties

Formation Energy/atom
0.06194
eV/atom
Energy/atom
-8.62550
eV/atom
Energy above Hull
0.0619
eV/atom
Uncorrected Energy
-8.6255
eV/atom
Volume/atom
9.27
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
33.7962
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.130200
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.286

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.921
Family
Steel
Matrix Element
Fe · 0.714

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-645339
Reference Citation

The crystal structure and related material properties of Fe5C2 were obtained from the Materials Project database (MP-ID: mp-645339, 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_Fe5C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52289400
_cell_length_b   5.00411700
_cell_length_c   11.98552642
_cell_angle_alpha   73.11361321
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5C2
_chemical_formula_sum   'Fe20 C8'
_cell_volume   259.57307853
_cell_formula_units_Z   4
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  0.16207200  0.42663300  0.65336600  1.0
  Fe  Fe1  1  0.83792800  0.57336700  0.34663400  1.0
  Fe  Fe2  1  0.83211500  0.15210400  0.53654200  1.0
  Fe  Fe3  1  0.16788500  0.15210400  0.03654200  1.0
  Fe  Fe4  1  0.32834500  0.06424700  0.84819900  1.0
  Fe  Fe5  1  0.83211500  0.84789600  0.96345800  1.0
  Fe  Fe6  1  0.83792800  0.42663300  0.15336600  1.0
  Fe  Fe7  1  0.18769800  0.00000000  0.25000000  1.0
  Fe  Fe8  1  0.16207200  0.57336700  0.84663400  1.0
  Fe  Fe9  1  0.32834500  0.93575300  0.65180100  1.0
  Fe  Fe10  1  0.67165500  0.06424700  0.34819900  1.0
  Fe  Fe11  1  0.66540700  0.65052600  0.53693700  1.0
  Fe  Fe12  1  0.16788500  0.84789600  0.46345800  1.0
  Fe  Fe13  1  0.33459300  0.65052600  0.03693700  1.0
  Fe  Fe14  1  0.33459300  0.34947400  0.46306300  1.0
  Fe  Fe15  1  0.66540700  0.34947400  0.96306300  1.0
  Fe  Fe16  1  0.81230200  0.00000000  0.75000000  1.0
  Fe  Fe17  1  0.67165500  0.93575300  0.15180100  1.0
  Fe  Fe18  1  0.67495000  0.50000000  0.75000000  1.0
  Fe  Fe19  1  0.32505000  0.50000000  0.25000000  1.0
  C  C20  1  0.44031900  0.28379500  0.13589100  1.0
  C  C21  1  0.44031900  0.71620500  0.36410900  1.0
  C  C22  1  0.93228700  0.78026300  0.63755900  1.0
  C  C23  1  0.06771300  0.78026300  0.13755900  1.0
  C  C24  1  0.93228700  0.21973700  0.86244100  1.0
  C  C25  1  0.55968100  0.71620500  0.86410900  1.0
  C  C26  1  0.06771300  0.21973700  0.36244100  1.0
  C  C27  1  0.55968100  0.28379500  0.63589100  1.0
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