Fe(SO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772225 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe(SO4)2

MP-ID

mp-772225

Elements

Sites

Density

2.7095

g/cm³

Volume

455.91

Å³

Cell a

8.9459

Cell b

8.9459

Cell c

8.9459

α Angle

55.71

β Angle

55.71

γ Angle

55.71

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
11.75	7.5321	8.9	(1,1,1)
12.84	6.8948	10.6	(1,0,0)
14.53	6.0959	48.1	(1,1,0)
19.94	4.4538	26.9	(2,1,1)
21.26	4.1801	3.7	(1,0,-1)
23.20	3.8337	2.8	(2,2,1)
23.62	3.7660	9.3	(2,2,2)
24.35	3.6550	100.0	(2,1,0)
24.91	3.5745	1.8	(1,1,-1)
25.84	3.4474	1.9	(2,0,0)
29.30	3.0479	26.2	(2,2,0)
31.67	2.8254	1.5	(3,1,1)
31.99	2.7980	35.9	(3,2,1)
32.97	2.7167	13.6	(2,0,-1)
33.70	2.6596	2.1	(2,1,-1)
36.48	2.4628	5.8	(3,1,0)
37.26	2.4134	8.6	(2,-1,-1)
37.32	2.4093	4.1	(3,3,1)
38.46	2.3408	1.0	(3,2,0)
39.20	2.2983	2.9	(2,2,-1)
39.20	2.2983	5.8	(3,0,0)
41.98	2.1523	7.7	(4,3,2)
44.59	2.0320	4.0	(3,3,0)
45.01	2.0139	2.1	(3,1,-1)

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Energy Properties

Formation Energy/atom

-1.63499

eV/atom

Energy/atom

-6.75576

eV/atom

Energy above Hull

0.0666

eV/atom

Uncorrected Energy

-6.0510

eV/atom

Volume/atom

13.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026320

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

0.8759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5277

smaller = more stable mixing

VEC

4.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.539

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaabzifc aaadzhtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772225

Reference Citation

The crystal structure and related material properties of Fe(SO4)2 were obtained from the Materials Project database (MP-ID: mp-772225, 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_Fe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94592682
_cell_length_b   8.94592682
_cell_length_c   8.94592698
_cell_angle_alpha   55.71331887
_cell_angle_beta   55.71331887
_cell_angle_gamma   55.71331565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(SO4)2
_chemical_formula_sum   'Fe3 S6 O24'
_cell_volume   455.90593403
_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
  Fe  Fe0  1  0.85115900  0.85115900  0.85115900  1.0
  Fe  Fe1  1  0.35608700  0.35608700  0.35608700  1.0
  Fe  Fe2  1  0.15066600  0.15066600  0.15066600  1.0
  S  S3  1  0.95853100  0.24762400  0.54116100  1.0
  S  S4  1  0.54116100  0.95853100  0.24762400  1.0
  S  S5  1  0.24762400  0.54116100  0.95853100  1.0
  S  S6  1  0.75129900  0.45805900  0.04234700  1.0
  S  S7  1  0.45805900  0.04234700  0.75129900  1.0
  S  S8  1  0.04234700  0.75129900  0.45805900  1.0
  O  O9  1  0.88881700  0.71082100  0.48719800  1.0
  O  O10  1  0.71082100  0.48719800  0.88881700  1.0
  O  O11  1  0.99379200  0.03879400  0.66910600  1.0
  O  O12  1  0.48719800  0.88881700  0.71082100  1.0
  O  O13  1  0.97808200  0.27898500  0.34718400  1.0
  O  O14  1  0.76244400  0.37263900  0.62006200  1.0
  O  O15  1  0.62006200  0.76244400  0.37263900  1.0
  O  O16  1  0.66910600  0.99379200  0.03879400  1.0
  O  O17  1  0.37263900  0.62006200  0.76244400  1.0
  O  O18  1  0.95594300  0.32228100  0.02216500  1.0
  O  O19  1  0.72468500  0.64765800  0.02515100  1.0
  O  O20  1  0.64765800  0.02515100  0.72468500  1.0
  O  O21  1  0.34718400  0.97808200  0.27898500  1.0
  O  O22  1  0.27898500  0.34718400  0.97808200  1.0
  O  O23  1  0.03879400  0.66910600  0.99379200  1.0
  O  O24  1  0.61900800  0.37612000  0.24024600  1.0
  O  O25  1  0.32228100  0.02216500  0.95594300  1.0
  O  O26  1  0.37612000  0.24024600  0.61900800  1.0
  O  O27  1  0.24024600  0.61900800  0.37612000  1.0
  O  O28  1  0.02515100  0.72468500  0.64765800  1.0
  O  O29  1  0.51096500  0.10995800  0.29600200  1.0
  O  O30  1  0.02216500  0.95594300  0.32228100  1.0
  O  O31  1  0.29600200  0.51096500  0.10995800  1.0
  O  O32  1  0.10995800  0.29600200  0.51096500  1.0

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