Cr(SO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-773001 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr(SO4)2

MP-ID

mp-773001

Elements

Sites

Density

2.7491

g/cm³

Volume

442.38

Å³

Cell a

8.8369

Cell b

8.8369

Cell c

8.8369

α Angle

55.97

β Angle

55.97

γ Angle

55.97

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
11.92	7.4274	11.4	(1,1,1)
12.95	6.8357	11.2	(1,0,0)
14.67	6.0364	69.1	(1,1,0)
20.17	4.4017	24.1	(1,2,1)
20.17	4.4017	12.0	(2,1,1)
21.43	4.1465	2.5	(1,0,-1)
21.43	4.1465	1.3	(0,1,-1)
23.49	3.7867	3.7	(2,2,1)
23.96	3.7137	15.1	(2,2,2)
24.59	3.6205	50.0	(0,2,1)
24.59	3.6205	100.0	(2,1,0)
25.12	3.5452	1.9	(1,1,-1)
26.07	3.4178	1.7	(0,2,0)
29.60	3.0182	24.7	(2,2,0)
29.60	3.0182	12.3	(2,0,2)
30.72	2.9101	1.4	(3,2,2)
32.01	2.7962	1.7	(3,1,1)
32.36	2.7664	39.9	(3,2,1)
32.36	2.7664	8.9	(2,1,3)
33.25	2.6946	13.2	(2,0,-1)
33.25	2.6946	6.6	(0,2,-1)
33.99	2.6374	2.1	(2,1,-1)
33.99	2.6374	1.0	(1,2,-1)
36.83	2.4402	8.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.77878

eV/atom

Energy/atom

-7.00710

eV/atom

Energy above Hull

0.0651

eV/atom

Uncorrected Energy

-6.3257

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0002

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013560

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

46.3887

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.994%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5668

smaller = more stable mixing

VEC

4.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.042

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.567

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaabziil aaadzixh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773001

Reference Citation

The crystal structure and related material properties of Cr(SO4)2 were obtained from the Materials Project database (MP-ID: mp-773001, 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_Cr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83688341
_cell_length_b   8.83688386
_cell_length_c   8.83688369
_cell_angle_alpha   55.96841835
_cell_angle_beta   55.96842886
_cell_angle_gamma   55.96842783
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr(SO4)2
_chemical_formula_sum   'Cr3 S6 O24'
_cell_volume   442.37632128
_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
  Cr  Cr0  1  0.14950800  0.14950800  0.14950800  1.0
  Cr  Cr1  1  0.64378300  0.64378300  0.64378300  1.0
  Cr  Cr2  1  0.85036900  0.85036900  0.85036900  1.0
  S  S3  1  0.04514100  0.74887400  0.45929600  1.0
  S  S4  1  0.45929600  0.04514100  0.74887400  1.0
  S  S5  1  0.74887400  0.45929600  0.04514100  1.0
  S  S6  1  0.25337300  0.53802300  0.95944000  1.0
  S  S7  1  0.53802300  0.95944000  0.25337300  1.0
  S  S8  1  0.95944000  0.25337300  0.53802300  1.0
  O  O9  1  0.11150500  0.29638200  0.51029900  1.0
  O  O10  1  0.29638200  0.51029900  0.11150500  1.0
  O  O11  1  0.00749100  0.96030000  0.32948900  1.0
  O  O12  1  0.51029900  0.11150500  0.29638200  1.0
  O  O13  1  0.02065500  0.71918500  0.65624700  1.0
  O  O14  1  0.24043600  0.62223800  0.37767400  1.0
  O  O15  1  0.37767400  0.24043600  0.62223800  1.0
  O  O16  1  0.32948900  0.00749100  0.96030000  1.0
  O  O17  1  0.62223800  0.37767400  0.24043600  1.0
  O  O18  1  0.04529300  0.67285900  0.98196200  1.0
  O  O19  1  0.28233400  0.34632800  0.97363800  1.0
  O  O20  1  0.34632800  0.97363800  0.28233400  1.0
  O  O21  1  0.65624700  0.02065500  0.71918500  1.0
  O  O22  1  0.71918500  0.65624700  0.02065500  1.0
  O  O23  1  0.96030000  0.32948900  0.00749100  1.0
  O  O24  1  0.38244600  0.62164500  0.75738000  1.0
  O  O25  1  0.67285900  0.98196200  0.04529300  1.0
  O  O26  1  0.62164500  0.75738000  0.38244600  1.0
  O  O27  1  0.75738000  0.38244600  0.62164500  1.0
  O  O28  1  0.97363800  0.28233400  0.34632800  1.0
  O  O29  1  0.48696300  0.89094200  0.70346000  1.0
  O  O30  1  0.98196200  0.04529300  0.67285900  1.0
  O  O31  1  0.70346000  0.48696300  0.89094200  1.0
  O  O32  1  0.89094200  0.70346000  0.48696300  1.0

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