Fe(CoSe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025235 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe(CoSe2)2

MP-ID

mp-1025235

Elements

Sites

Density

6.9774

g/cm³

Volume

116.51

Å³

Cell a

6.3525

Cell b

6.3525

Cell c

6.1994

α Angle

61.49

β Angle

61.49

γ Angle

32.46

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
16.48	5.3791	5.0	(0,0,1)
16.67	5.3196	11.3	(1,1,1)
16.75	5.2922	22.9	(1,1,0)
26.47	3.3667	6.5	(1,0,0)
28.96	3.0833	2.2	(1,1,-1)
29.29	3.0496	4.5	(2,2,1)
33.31	2.6895	25.9	(0,0,2)
33.56	2.6702	100.0	(1,0,-1)
33.70	2.6598	51.0	(2,2,2)
33.75	2.6555	47.2	(2,1,1)
33.88	2.6461	8.1	(2,2,0)
35.88	2.5029	9.1	(2,1,0)
39.60	2.2757	3.7	(2,1,2)
44.75	2.0253	16.0	(1,1,-2)
44.80	2.0232	1.4	(2,2,3)
45.02	2.0138	58.3	(2,1,-1)
45.32	2.0012	34.5	(3,2,1)
45.35	1.9999	30.3	(3,3,2)
45.45	1.9955	1.1	(3,3,1)
46.43	1.9559	6.6	(1,0,-2)
50.93	1.7930	3.7	(0,0,3)
51.15	1.7860	68.6	(2,1,3)
51.47	1.7755	34.8	(1,-1,0)
54.01	1.6979	1.4	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.53592

eV/atom

Energy/atom

-5.78171

eV/atom

Energy above Hull

0.0380

eV/atom

Uncorrected Energy

-5.5120

eV/atom

Volume/atom

16.64

Å³

c/a Ratio

0.9759

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1378

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018350

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

50.9131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3402

smaller = more stable mixing

VEC

6.000

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

0.510

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadoopm aaadvtfr aaadypze aaaeppbn aaafbkjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025235

Reference Citation

The crystal structure and related material properties of Fe(CoSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025235, 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_Fe(CoSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35250817
_cell_length_b   6.35250817
_cell_length_c   6.19943388
_cell_angle_alpha   61.48945353
_cell_angle_beta   61.48945353
_cell_angle_gamma   32.46101201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(CoSe2)2
_chemical_formula_sum   'Fe1 Co2 Se4'
_cell_volume   116.50681488
_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  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.73904600  0.73904600  0.27937200  1.0
  Co  Co2  1  0.26095400  0.26095400  0.72062800  1.0
  Se  Se3  1  0.87409900  0.87409900  0.45460800  1.0
  Se  Se4  1  0.12590100  0.12590100  0.54539200  1.0
  Se  Se5  1  0.63761000  0.63761000  0.02430400  1.0
  Se  Se6  1  0.36239000  0.36239000  0.97569600  1.0

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