Co(SiSe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078078 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co(SiSe2)2

MP-ID

mp-1078078

Elements

Sites

Density

5.3122

g/cm³

Volume

134.71

Å³

Cell a

6.9242

Cell b

6.9242

Cell c

6.2649

α Angle

64.19

β Angle

64.19

γ Angle

30.16

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
14.85	5.9674	4.0	(1,1,0)
15.85	5.5919	13.6	(0,0,1)
16.11	5.5017	35.6	(1,1,1)
25.83	3.4495	8.2	(1,0,0)
26.30	3.3886	2.3	(1,1,-1)
26.78	3.3286	4.8	(2,2,1)
28.58	3.1234	3.7	(1,0,1)
29.95	2.9837	30.8	(2,2,0)
32.01	2.7959	49.8	(0,0,2)
32.22	2.7785	100.0	(1,0,-1)
32.49	2.7561	86.1	(2,1,1)
32.55	2.7509	51.8	(2,2,2)
33.56	2.6707	8.0	(2,1,0)
38.95	2.3122	1.8	(2,1,2)
41.38	2.1819	28.3	(1,1,-2)
41.66	2.1682	32.9	(2,1,-1)
42.09	2.1470	67.4	(3,2,1)
42.25	2.1393	13.1	(3,3,2)
43.87	2.0636	3.6	(1,1,3)
44.28	2.0456	5.8	(1,0,-2)
44.90	2.0190	7.4	(3,2,2)
45.61	1.9892	1.3	(3,3,0)
48.86	1.8640	6.3	(0,0,3)
50.52	1.8065	61.5	(2,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.36054

eV/atom

Energy/atom

-4.92735

eV/atom

Energy above Hull

0.3422

eV/atom

Uncorrected Energy

-4.6576

eV/atom

Volume/atom

19.24

Å³

c/a Ratio

0.9048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0121

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

0.286

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

1.4139

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3250

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.714

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.362

Family

Interstitial Alloy

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadcskg aaadmkie aaaeurrm aaaeyxzu aaafbygo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078078

Reference Citation

The crystal structure and related material properties of Co(SiSe2)2 were obtained from the Materials Project database (MP-ID: mp-1078078, 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_Co(SiSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92416060
_cell_length_b   6.92416060
_cell_length_c   6.26488620
_cell_angle_alpha   64.19103401
_cell_angle_beta   64.19103401
_cell_angle_gamma   30.16342094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(SiSe2)2
_chemical_formula_sum   'Co1 Si2 Se4'
_cell_volume   134.70994066
_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  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.26374900  0.26374900  0.71538100  1.0
  Si  Si2  1  0.73625100  0.73625100  0.28461900  1.0
  Se  Se3  1  0.38111500  0.38111500  0.97457700  1.0
  Se  Se4  1  0.61888500  0.61888500  0.02542300  1.0
  Se  Se5  1  0.11673700  0.11673700  0.56337500  1.0
  Se  Se6  1  0.88326300  0.88326300  0.43662500  1.0

Get direct link