Cr(SO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757440 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr(SO4)2

MP-ID

mp-757440

Elements

Sites

Density

2.6915

g/cm³

Volume

451.84

Å³

Cell a

8.8967

Cell b

8.8967

Cell c

8.8967

α Angle

56.00

β Angle

56.00

γ Angle

56.00

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
11.84	7.4758	3.1	(1,1,1)
12.86	6.8854	17.4	(1,0,0)
14.57	6.0794	49.5	(1,1,0)
20.04	4.4318	24.8	(2,1,1)
21.27	4.1770	2.5	(1,0,-1)
23.33	3.8123	2.9	(2,2,1)
23.80	3.7379	10.3	(2,2,2)
24.41	3.6464	100.0	(2,1,0)
24.93	3.5713	1.8	(1,1,-1)
25.88	3.4427	2.3	(2,0,0)
29.38	3.0397	27.7	(2,2,0)
30.51	2.9295	2.3	(3,2,2)
31.78	2.8158	2.2	(3,1,1)
32.13	2.7855	31.5	(3,2,1)
33.00	2.7144	13.7	(2,0,-1)
33.74	2.6567	2.1	(2,1,-1)
36.56	2.4578	5.7	(3,1,0)
37.29	2.4116	6.9	(2,-1,-1)
38.56	2.3348	1.5	(3,2,0)
39.25	2.2951	10.8	(2,2,-1)
42.23	2.1400	6.9	(4,3,2)
43.51	2.0799	5.1	(4,2,1)
44.72	2.0265	1.2	(3,0,3)
44.72	2.0265	1.5	(4,1,1)

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Energy Properties

Formation Energy/atom

-1.78410

eV/atom

Energy/atom

-7.01242

eV/atom

Energy above Hull

0.0598

eV/atom

Uncorrected Energy

-6.3311

eV/atom

Volume/atom

13.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0005

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013280

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

0.571

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaabzbcg aaadzlth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757440

Reference Citation

The crystal structure and related material properties of Cr(SO4)2 were obtained from the Materials Project database (MP-ID: mp-757440, 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   8.89670361
_cell_length_b   8.89670361
_cell_length_c   8.89670375
_cell_angle_alpha   56.00400447
_cell_angle_beta   56.00400447
_cell_angle_gamma   56.00400657
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr(SO4)2
_chemical_formula_sum   'Cr3 S6 O24'
_cell_volume   451.83897906
_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  0.35552900  0.35552900  0.35552900  1.0
  Cr  Cr1  1  0.64507600  0.64507600  0.64507600  1.0
  Cr  Cr2  1  0.84980900  0.84980900  0.84980900  1.0
  S  S3  1  0.46880400  0.74552500  0.03777500  1.0
  S  S4  1  0.74552500  0.03777500  0.46880400  1.0
  S  S5  1  0.03777500  0.46880400  0.74552500  1.0
  S  S6  1  0.95973700  0.53589600  0.25362800  1.0
  S  S7  1  0.25362800  0.95973700  0.53589600  1.0
  S  S8  1  0.53589600  0.25362800  0.95973700  1.0
  O  O9  1  0.51640000  0.29584400  0.11084600  1.0
  O  O10  1  0.11084600  0.51640000  0.29584400  1.0
  O  O11  1  0.33777500  0.94527600  0.00137200  1.0
  O  O12  1  0.29584400  0.11084600  0.51640000  1.0
  O  O13  1  0.66080400  0.71356800  0.02239500  1.0
  O  O14  1  0.39054800  0.60951800  0.23222600  1.0
  O  O15  1  0.60951800  0.23222600  0.39054800  1.0
  O  O16  1  0.94527600  0.00137200  0.33777500  1.0
  O  O17  1  0.23222600  0.39054800  0.60951800  1.0
  O  O18  1  0.97844600  0.67825900  0.05161300  1.0
  O  O19  1  0.96754200  0.35182400  0.28680200  1.0
  O  O20  1  0.28680200  0.96754200  0.35182400  1.0
  O  O21  1  0.71356800  0.02239500  0.66080400  1.0
  O  O22  1  0.02239500  0.66080400  0.71356800  1.0
  O  O23  1  0.00137200  0.33777500  0.94527600  1.0
  O  O24  1  0.76179700  0.62592600  0.38705000  1.0
  O  O25  1  0.05161300  0.97844600  0.67825900  1.0
  O  O26  1  0.38705000  0.76179700  0.62592600  1.0
  O  O27  1  0.62592600  0.38705000  0.76179700  1.0
  O  O28  1  0.35182400  0.28680200  0.96754200  1.0
  O  O29  1  0.68072100  0.89307400  0.50095400  1.0
  O  O30  1  0.67825900  0.05161300  0.97844600  1.0
  O  O31  1  0.89307400  0.50095400  0.68072100  1.0
  O  O32  1  0.50095400  0.68072100  0.89307400  1.0

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