Fe5C2

传统材料 TRA

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

Materials Project API

Basic Information

Formula

Fe5C2

MP-ID

mp-645339

Elements

Sites

Density

7.7597

g/cm³

Volume

259.57

Å³

Cell a

4.5229

Cell b

5.0041

Cell c

11.9855

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

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 24)

2θ	d (Å)	I	hkl
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)

Get direct link

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

Å³

c/a Ratio

2.6500

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

33.7962

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.130200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.286

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.921

Family

Steel

Matrix Element

Fe · 0.714

Related Tasks

Related computation task IDs (4)

aaadarqd aaadnfzk aaadrjtv aaaerfht

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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link