Fe2Mo4C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669355 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Fe2Mo4C

MP-ID

mp-669355

Elements

Sites

Density

9.2546

g/cm³

Volume

364.21

Å³

Cell a

8.0160

Cell b

8.0160

Cell c

8.0160

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 24)

2θ	d (Å)	I	hkl
27.25	3.2725	2.0	(2,2,2)
31.57	2.8341	1.0	(2,2,0)
34.49	2.6007	26.6	(3,2,2)
38.92	2.3140	40.7	(3,3,2)
41.39	2.1817	100.0	(3,3,3)
45.25	2.0040	31.4	(4,2,2)
47.45	1.9162	2.6	(4,3,2)
48.16	1.8894	5.8	(4,1,1)
53.63	1.7090	8.6	(4,4,2)
56.22	1.6363	2.2	(4,4,4)
58.11	1.5874	3.8	(5,3,3)
62.98	1.4759	4.0	(5,4,4)
65.92	1.4170	1.7	(4,4,0)
67.65	1.3850	9.3	(5,5,3)
70.48	1.3360	36.2	(6,3,3)
72.16	1.3090	10.3	(5,5,5)
72.72	1.3004	3.0	(6,4,4)
74.93	1.2674	1.3	(6,4,2)
76.57	1.2443	4.3	(6,5,4)
77.11	1.2369	2.1	(6,5,3)
79.28	1.2085	1.6	(6,5,5)
85.16	1.1393	18.4	(6,6,5)
87.82	1.1116	4.3	(7,3,2)
89.41	1.0959	4.0	(7,5,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.01817

eV/atom

Energy/atom

-9.95440

eV/atom

Energy above Hull

0.0318

eV/atom

Uncorrected Energy

-9.9544

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.1463

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.6891

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.580%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2266

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.698

Family

Interstitial Alloy

Matrix Element

Mo · 0.571

Related Tasks

Related computation task IDs (5)

aaadmfds aaadtkpp aaaeatme aaaeskxg aaafsgus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669355

Reference Citation

The crystal structure and related material properties of Fe2Mo4C were obtained from the Materials Project database (MP-ID: mp-669355, 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_Fe2Mo4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01598733
_cell_length_b   8.01598733
_cell_length_c   8.01598733
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Mo4C
_chemical_formula_sum   'Fe8 Mo16 C4'
_cell_volume   364.21352454
_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  0.50615500  0.83128200  0.83128200  1.0
  Fe  Fe1  1  0.41871800  0.41871800  0.41871800  1.0
  Fe  Fe2  1  0.74384500  0.41871800  0.41871800  1.0
  Fe  Fe3  1  0.83128200  0.83128200  0.50615500  1.0
  Fe  Fe4  1  0.41871800  0.74384500  0.41871800  1.0
  Fe  Fe5  1  0.83128200  0.50615500  0.83128200  1.0
  Fe  Fe6  1  0.41871800  0.41871800  0.74384500  1.0
  Fe  Fe7  1  0.83128200  0.83128200  0.83128200  1.0
  Mo  Mo8  1  0.62500000  0.62500000  0.12500000  1.0
  Mo  Mo9  1  0.81117000  0.81117000  0.18883000  1.0
  Mo  Mo10  1  0.81117000  0.18883000  0.81117000  1.0
  Mo  Mo11  1  0.06117000  0.06117000  0.43883000  1.0
  Mo  Mo12  1  0.81117000  0.18883000  0.18883000  1.0
  Mo  Mo13  1  0.43883000  0.43883000  0.06117000  1.0
  Mo  Mo14  1  0.06117000  0.43883000  0.06117000  1.0
  Mo  Mo15  1  0.18883000  0.81117000  0.81117000  1.0
  Mo  Mo16  1  0.43883000  0.06117000  0.43883000  1.0
  Mo  Mo17  1  0.62500000  0.62500000  0.62500000  1.0
  Mo  Mo18  1  0.18883000  0.81117000  0.18883000  1.0
  Mo  Mo19  1  0.18883000  0.18883000  0.81117000  1.0
  Mo  Mo20  1  0.62500000  0.12500000  0.62500000  1.0
  Mo  Mo21  1  0.43883000  0.06117000  0.06117000  1.0
  Mo  Mo22  1  0.06117000  0.43883000  0.43883000  1.0
  Mo  Mo23  1  0.12500000  0.62500000  0.62500000  1.0
  C  C24  1  0.62500000  0.12500000  0.12500000  1.0
  C  C25  1  0.12500000  0.12500000  0.12500000  1.0
  C  C26  1  0.12500000  0.12500000  0.62500000  1.0
  C  C27  1  0.12500000  0.62500000  0.12500000  1.0

Get direct link