Co(SO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772268 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Co(SO4)2

MP-ID

mp-772268

Elements

Sites

Density

2.7517

g/cm³

Volume

454.50

Å³

Cell a

8.9060

Cell b

8.9060

Cell c

8.9060

α Angle

56.11

β Angle

56.11

γ Angle

56.11

Space Group

Point Group

Crystal System

Trigonal

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
11.83	7.4782	8.1	(1,1,1)
12.82	6.9030	10.4	(1,0,0)
14.54	6.0919	50.1	(1,1,0)
20.01	4.4373	20.2	(2,1,1)
20.01	4.4373	10.1	(1,1,2)
21.21	4.1887	4.9	(1,0,-1)
23.31	3.8161	3.2	(2,2,1)
23.80	3.7391	8.3	(2,2,2)
24.36	3.6545	100.0	(2,1,0)
24.86	3.5810	2.6	(1,1,-1)
25.81	3.4515	2.1	(2,0,0)
29.32	3.0459	27.9	(2,2,0)
30.49	2.9316	1.2	(3,2,2)
31.72	2.8209	1.3	(3,1,1)
32.09	2.7894	36.6	(3,2,1)
32.91	2.7219	13.2	(2,0,-1)
33.65	2.6637	2.4	(2,1,-1)
36.47	2.4635	6.9	(3,1,0)
37.18	2.4183	9.2	(2,-1,-1)
37.44	2.4018	4.2	(3,3,1)
38.48	2.3398	1.9	(3,2,0)
39.15	2.3010	9.1	(3,0,0)
40.67	2.2186	1.5	(4,2,2)
42.19	2.1421	7.5	(4,3,2)

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Energy Properties

Formation Energy/atom

-1.47857

eV/atom

Energy/atom

-6.47783

eV/atom

Energy above Hull

0.0438

eV/atom

Uncorrected Energy

-5.8293

eV/atom

Volume/atom

13.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9909

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

Metalloid-Nonmetal

Solute Fraction

0.273

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7595

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3149

J/mol·K

Ω Parameter

1.8840

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.280%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5165

smaller = more stable mixing

VEC

4.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.909

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaabzigt aaaczmkh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772268

Reference Citation

The crystal structure and related material properties of Co(SO4)2 were obtained from the Materials Project database (MP-ID: mp-772268, 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(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90595611
_cell_length_b   8.90595611
_cell_length_c   8.90595590
_cell_angle_alpha   56.11049889
_cell_angle_beta   56.11049889
_cell_angle_gamma   56.11050132
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(SO4)2
_chemical_formula_sum   'Co3 S6 O24'
_cell_volume   454.50421586
_cell_formula_units_Z   3
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  0.85213800  0.85213800  0.85213800  1.0
  Co  Co1  1  0.35496500  0.35496500  0.35496500  1.0
  Co  Co2  1  0.14846800  0.14846800  0.14846800  1.0
  S  S3  1  0.25225900  0.53721100  0.95731200  1.0
  S  S4  1  0.95731200  0.25225900  0.53721100  1.0
  S  S5  1  0.53721100  0.95731200  0.25225900  1.0
  S  S6  1  0.46142200  0.04256300  0.74663300  1.0
  S  S7  1  0.04256300  0.74663300  0.46142200  1.0
  S  S8  1  0.74663300  0.46142200  0.04256300  1.0
  O  O9  1  0.70600400  0.49002200  0.88843900  1.0
  O  O10  1  0.49002200  0.88843900  0.70600400  1.0
  O  O11  1  0.04515300  0.67280100  0.98558700  1.0
  O  O12  1  0.88843900  0.70600400  0.49002200  1.0
  O  O13  1  0.27721900  0.34723000  0.97812800  1.0
  O  O14  1  0.37373100  0.62557700  0.76242500  1.0
  O  O15  1  0.76242500  0.37373100  0.62557700  1.0
  O  O16  1  0.98558700  0.04515300  0.67280100  1.0
  O  O17  1  0.62557700  0.76242500  0.37373100  1.0
  O  O18  1  0.32622800  0.02312600  0.95177700  1.0
  O  O19  1  0.65170500  0.02569900  0.71852100  1.0
  O  O20  1  0.02569900  0.71852100  0.65170500  1.0
  O  O21  1  0.97812800  0.27721900  0.34723000  1.0
  O  O22  1  0.34723000  0.97812800  0.27721900  1.0
  O  O23  1  0.67280100  0.98558700  0.04515300  1.0
  O  O24  1  0.37806300  0.23940800  0.61592200  1.0
  O  O25  1  0.02312600  0.95177700  0.32622800  1.0
  O  O26  1  0.23940800  0.61592200  0.37806300  1.0
  O  O27  1  0.61592200  0.37806300  0.23940800  1.0
  O  O28  1  0.71852100  0.65170500  0.02569900  1.0
  O  O29  1  0.10956500  0.29825800  0.51148100  1.0
  O  O30  1  0.95177700  0.32622800  0.02312600  1.0
  O  O31  1  0.51148100  0.10956500  0.29825800  1.0
  O  O32  1  0.29825800  0.51148100  0.10956500  1.0

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