CrSO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-768304 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CrSO4

MP-ID

mp-768304

Elements

Sites

Density

3.2445

g/cm³

Volume

303.10

Å³

Cell a

4.8454

Cell b

9.0141

Cell c

6.9895

α Angle

89.99

β Angle

89.98

γ Angle

96.85

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
19.84	4.4749	47.0	(0,2,0)
19.88	4.4652	46.0	(1,-1,0)
21.99	4.0413	50.2	(1,1,0)
23.60	3.7692	67.3	(0,2,1)
23.61	3.7682	67.2	(0,2,-1)
23.64	3.7632	66.6	(1,-1,1)
23.65	3.7626	66.6	(1,-1,-1)
25.45	3.4992	67.4	(1,1,1)
25.46	3.4980	67.3	(1,1,-1)
32.50	2.7547	83.9	(0,2,2)
32.51	2.7540	83.8	(0,2,-2)
32.53	2.7523	84.0	(1,-1,2)
32.54	2.7519	84.0	(1,-1,-2)
33.40	2.6826	100.0	(1,-3,0)
33.90	2.6440	3.7	(1,1,2)
33.92	2.6429	3.7	(1,1,-2)
37.31	2.4100	59.2	(1,3,0)
37.39	2.4054	58.7	(2,0,0)
40.31	2.2375	1.9	(0,4,0)
40.40	2.2326	1.9	(2,-2,0)
42.48	2.1280	31.8	(1,-3,-2)
42.48	2.1279	31.8	(1,-3,2)
42.50	2.1269	1.1	(2,-2,1)
42.51	2.1267	1.1	(2,-2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.96741

eV/atom

Energy/atom

-7.56446

eV/atom

Energy above Hull

0.0610

eV/atom

Uncorrected Energy

-6.7733

eV/atom

Volume/atom

12.63

Å³

c/a Ratio

1.4425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

47.4589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.573%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6766

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.545

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaabufvj aaacusss aaadvflt aaaemxzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768304

Reference Citation

The crystal structure and related material properties of CrSO4 were obtained from the Materials Project database (MP-ID: mp-768304, 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_CrSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84540306
_cell_length_b   9.01407284
_cell_length_c   6.98952315
_cell_angle_alpha   89.98619214
_cell_angle_beta   89.98293132
_cell_angle_gamma   96.84606981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSO4
_chemical_formula_sum   'Cr4 S4 O16'
_cell_volume   303.10343895
_cell_formula_units_Z   4
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  0.49990300  0.49980200  0.99992100  1.0
  Cr  Cr1  1  0.99979700  0.00000100  0.50001100  1.0
  Cr  Cr2  1  0.00007300  0.99999900  0.00000200  1.0
  Cr  Cr3  1  0.50019400  0.50002300  0.49996400  1.0
  S  S4  1  0.51935400  0.17289700  0.25001500  1.0
  S  S5  1  0.01934600  0.67286700  0.24991900  1.0
  S  S6  1  0.98065100  0.32712100  0.74997100  1.0
  S  S7  1  0.48064300  0.82714200  0.75008600  1.0
  O  O8  1  0.56750600  0.34035200  0.24998600  1.0
  O  O9  1  0.06750300  0.84035100  0.24989100  1.0
  O  O10  1  0.70497500  0.38771100  0.74993200  1.0
  O  O11  1  0.20495700  0.88772800  0.75006300  1.0
  O  O12  1  0.79506800  0.11231800  0.25002700  1.0
  O  O13  1  0.29509300  0.61230800  0.24986200  1.0
  O  O14  1  0.93252400  0.15966000  0.74998800  1.0
  O  O15  1  0.43253200  0.65966600  0.75007100  1.0
  O  O16  1  0.36788800  0.12258100  0.07362600  1.0
  O  O17  1  0.86771900  0.62251100  0.07363800  1.0
  O  O18  1  0.36777100  0.12254500  0.42644400  1.0
  O  O19  1  0.86797700  0.62257800  0.42642400  1.0
  O  O20  1  0.13232400  0.37749900  0.57364900  1.0
  O  O21  1  0.63213200  0.87747600  0.57363100  1.0
  O  O22  1  0.13195300  0.37739600  0.92646000  1.0
  O  O23  1  0.63211600  0.87746800  0.92641800  1.0

Get direct link