Fe2CoSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078104 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe2CoSe4

MP-ID

mp-1078104

Elements

Sites

Density

7.0357

g/cm³

Volume

114.81

Å³

Cell a

6.3400

Cell b

6.3400

Cell c

6.0879

α Angle

64.03

β Angle

64.03

γ Angle

31.80

Space Group

C2/m

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
16.33	5.4289	5.3	(1,1,0)
16.35	5.4204	2.6	(0,0,1)
17.06	5.1970	12.9	(1,1,1)
26.95	3.3086	10.3	(1,0,0)
29.33	3.0447	2.5	(2,2,1)
33.00	2.7145	7.3	(2,2,0)
33.05	2.7102	32.0	(0,0,2)
33.64	2.6645	100.0	(1,0,-1)
34.36	2.6097	38.4	(2,1,1)
34.52	2.5985	51.7	(2,2,2)
35.83	2.5062	17.8	(2,1,0)
39.97	2.2556	1.3	(1,0,2)
40.60	2.2221	9.7	(2,1,2)
43.59	2.0764	20.0	(1,1,-2)
44.35	2.0427	40.3	(2,1,-1)
45.02	2.0138	8.4	(3,3,1)
45.50	1.9936	55.0	(3,2,1)
45.90	1.9770	15.0	(3,3,2)
45.95	1.9749	4.9	(2,2,3)
46.15	1.9671	11.4	(1,0,-2)
47.82	1.9022	1.1	(3,2,2)
49.50	1.8414	1.0	(3,2,0)
50.43	1.8096	1.1	(3,3,0)
50.51	1.8068	8.0	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.51209

eV/atom

Energy/atom

-5.94882

eV/atom

Energy above Hull

0.0689

eV/atom

Uncorrected Energy

-5.6791

eV/atom

Volume/atom

16.40

Å³

c/a Ratio

0.9602

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8150

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

51.2120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3484

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.463

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadmrfp aaadstzs aaadxons aaaeuhvg aaafxhtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078104

Reference Citation

The crystal structure and related material properties of Fe2CoSe4 were obtained from the Materials Project database (MP-ID: mp-1078104, 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_Fe2CoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33995296
_cell_length_b   6.33995296
_cell_length_c   6.08786035
_cell_angle_alpha   64.03498480
_cell_angle_beta   64.03498480
_cell_angle_gamma   31.80070362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CoSe4
_chemical_formula_sum   'Fe2 Co1 Se4'
_cell_volume   114.81258105
_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  0.25883300  0.25883300  0.69387200  1.0
  Fe  Fe1  1  0.74116700  0.74116700  0.30612800  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.36434600  0.36434600  0.97884900  1.0
  Se  Se4  1  0.63565400  0.63565400  0.02115100  1.0
  Se  Se5  1  0.10693000  0.10693000  0.55548300  1.0
  Se  Se6  1  0.89307000  0.89307000  0.44451700  1.0

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