Co(Mo3Se4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675208 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Co(Mo3Se4)4

MP-ID

mp-675208

Elements

Sites

Density

6.6804

g/cm³

Volume

614.86

Å³

Cell a

9.3299

Cell b

9.4072

Cell c

9.4088

α Angle

62.22

β Angle

62.40

γ Angle

62.50

Space Group

Point Group

Crystal System

Triclinic

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
13.06	6.7786	68.0	(0,1,1)
13.15	6.7332	77.6	(1,0,1)
13.17	6.7225	100.0	(1,1,0)
18.25	4.8604	2.9	(1,-1,0)
23.66	3.7597	3.7	(2,2,2)
26.29	3.3893	7.5	(0,2,2)
26.48	3.3666	9.0	(2,0,2)
26.52	3.3613	7.1	(2,2,0)
29.09	3.0696	3.4	(1,-2,-1)
29.11	3.0671	2.2	(1,-1,-2)
29.16	3.0624	2.3	(1,-1,2)
29.19	3.0594	4.7	(1,2,-1)
29.21	3.0569	3.8	(2,-1,1)
29.27	3.0515	3.9	(2,1,-1)
29.91	2.9873	2.7	(1,3,2)
29.91	2.9869	11.8	(1,2,3)
30.04	2.9752	4.2	(2,1,3)
30.06	2.9728	9.1	(2,3,1)
30.19	2.9606	11.0	(3,1,2)
30.22	2.9579	5.5	(3,2,1)
31.87	2.8077	12.4	(1,-2,1)
31.92	2.8038	12.5	(1,1,-2)
31.92	2.8034	10.1	(2,-1,-1)
32.21	2.7792	26.4	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.54717

eV/atom

Energy/atom

-19.68796

eV/atom

Energy above Hull

0.0735

eV/atom

Uncorrected Energy

-7.1477

eV/atom

Volume/atom

21.20

Å³

c/a Ratio

1.0085

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2194

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

36.1204

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.316%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2107

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.285

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.555

Family

Se-rich Multi-Component

Matrix Element

Se · 0.552

Related Tasks

Related computation task IDs (2)

aaacbyax aaaczjgb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675208

Reference Citation

The crystal structure and related material properties of Co(Mo3Se4)4 were obtained from the Materials Project database (MP-ID: mp-675208, 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_Co(Mo3Se4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32985800
_cell_length_b   9.40719296
_cell_length_c   9.40878091
_cell_angle_alpha   62.22141055
_cell_angle_beta   62.40136669
_cell_angle_gamma   62.50444461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(Mo3Se4)4
_chemical_formula_sum   'Co1 Mo12 Se16'
_cell_volume   614.85672907
_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
  Co  Co0  1  0.29816000  0.20590700  0.85077900  1.0
  Mo  Mo1  1  0.13118800  0.45373600  0.32478200  1.0
  Mo  Mo2  1  0.32088500  0.13345500  0.44710900  1.0
  Mo  Mo3  1  0.04945200  0.18635300  0.36450200  1.0
  Mo  Mo4  1  0.44753700  0.32316600  0.13453900  1.0
  Mo  Mo5  1  0.17419900  0.37404800  0.05241900  1.0
  Mo  Mo6  1  0.36986600  0.04876500  0.17063800  1.0
  Mo  Mo7  1  0.63248700  0.95256700  0.82069700  1.0
  Mo  Mo8  1  0.81991200  0.63271700  0.95090400  1.0
  Mo  Mo9  1  0.54876900  0.67914100  0.86840500  1.0
  Mo  Mo10  1  0.95081200  0.82163700  0.63120300  1.0
  Mo  Mo11  1  0.68116900  0.86806300  0.54639600  1.0
  Mo  Mo12  1  0.86675400  0.54898700  0.67943200  1.0
  Se  Se13  1  0.12152700  0.49726900  0.75551400  1.0
  Se  Se14  1  0.00578400  0.25401500  0.61830500  1.0
  Se  Se15  1  0.39115500  0.39232900  0.39266300  1.0
  Se  Se16  1  0.24841900  0.62152900  0.00942200  1.0
  Se  Se17  1  0.24729700  0.88375700  0.48913600  1.0
  Se  Se18  1  0.61609600  0.00503200  0.25558800  1.0
  Se  Se19  1  0.10501300  0.09829200  0.11401100  1.0
  Se  Se20  1  0.51215600  0.24352000  0.87804500  1.0
  Se  Se21  1  0.50672900  0.75167300  0.11843600  1.0
  Se  Se22  1  0.89408300  0.88965300  0.88907000  1.0
  Se  Se23  1  0.37756500  0.98934400  0.74195700  1.0
  Se  Se24  1  0.75653600  0.11748400  0.50478700  1.0
  Se  Se25  1  0.74481500  0.38188400  0.99474400  1.0
  Se  Se26  1  0.60725800  0.60876000  0.60987200  1.0
  Se  Se27  1  0.99450500  0.74604700  0.38252500  1.0
  Se  Se28  1  0.87937300  0.49837300  0.24662100  1.0

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