Fe(SO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771312 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe(SO4)2

MP-ID

mp-771312

Elements

Sites

Density

2.6555

g/cm³

Volume

465.19

Å³

Cell a

8.9673

Cell b

8.9673

Cell c

8.9673

α Angle

56.21

β Angle

56.21

γ Angle

56.21

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
11.76	7.5243	3.4	(1,1,1)
12.72	6.9606	17.0	(1,0,0)
14.43	6.1398	50.8	(1,1,0)
19.87	4.4687	28.7	(2,1,1)
21.03	4.2246	3.7	(1,0,-1)
23.15	3.8422	3.1	(2,2,1)
23.65	3.7622	9.4	(2,2,2)
24.16	3.6837	100.0	(2,1,0)
24.65	3.6115	2.2	(1,1,-1)
25.60	3.4803	2.0	(2,0,0)
29.09	3.0699	18.9	(2,0,2)
29.09	3.0699	9.4	(2,2,0)
30.29	2.9509	1.5	(3,2,2)
31.47	2.8424	2.4	(3,1,1)
31.85	2.8096	32.7	(3,2,1)
32.62	2.7451	9.2	(2,0,-1)
32.62	2.7451	4.6	(2,-1,0)
33.36	2.6862	2.7	(2,1,-1)
36.17	2.4834	2.1	(1,0,3)
36.17	2.4834	4.2	(3,1,0)
36.85	2.4391	8.4	(2,-1,-1)
38.16	2.3583	1.7	(3,2,0)
38.81	2.3202	10.2	(3,0,0)
40.37	2.2343	1.2	(4,2,2)

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Energy Properties

Formation Energy/atom

-1.63868

eV/atom

Energy/atom

-6.75946

eV/atom

Energy above Hull

0.0629

eV/atom

Uncorrected Energy

-6.0547

eV/atom

Volume/atom

14.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038690

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

0.542

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaabzhky aaadzjfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771312

Reference Citation

The crystal structure and related material properties of Fe(SO4)2 were obtained from the Materials Project database (MP-ID: mp-771312, 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   8.96725041
_cell_length_b   8.96725041
_cell_length_c   8.96725118
_cell_angle_alpha   56.21308920
_cell_angle_beta   56.21308920
_cell_angle_gamma   56.21308915
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(SO4)2
_chemical_formula_sum   'Fe3 S6 O24'
_cell_volume   465.18546945
_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  0.35615100  0.35615100  0.35615100  1.0
  Fe  Fe1  1  0.64349800  0.64349800  0.64349800  1.0
  Fe  Fe2  1  0.85105500  0.85105500  0.85105500  1.0
  S  S3  1  0.46712500  0.74395700  0.03926000  1.0
  S  S4  1  0.74395700  0.03926000  0.46712500  1.0
  S  S5  1  0.03926000  0.46712500  0.74395700  1.0
  S  S6  1  0.96036600  0.53928100  0.24937500  1.0
  S  S7  1  0.24937500  0.96036600  0.53928100  1.0
  S  S8  1  0.53928100  0.24937500  0.96036600  1.0
  O  O9  1  0.51332800  0.29117000  0.11417700  1.0
  O  O10  1  0.11417700  0.51332800  0.29117000  1.0
  O  O11  1  0.33901700  0.94319800  0.00498900  1.0
  O  O12  1  0.29117000  0.11417700  0.51332800  1.0
  O  O13  1  0.65506400  0.71866200  0.02366700  1.0
  O  O14  1  0.38799100  0.61074000  0.23213700  1.0
  O  O15  1  0.61074000  0.23213700  0.38799100  1.0
  O  O16  1  0.94319800  0.00498900  0.33901700  1.0
  O  O17  1  0.23213700  0.38799100  0.61074000  1.0
  O  O18  1  0.98052800  0.67904300  0.04764400  1.0
  O  O19  1  0.97065100  0.35913500  0.27386800  1.0
  O  O20  1  0.27386800  0.97065100  0.35913500  1.0
  O  O21  1  0.71866200  0.02366700  0.65506400  1.0
  O  O22  1  0.02366700  0.65506400  0.71866200  1.0
  O  O23  1  0.00498900  0.33901700  0.94319800  1.0
  O  O24  1  0.76893700  0.62892200  0.38051400  1.0
  O  O25  1  0.04764400  0.98052800  0.67904300  1.0
  O  O26  1  0.38051400  0.76893700  0.62892200  1.0
  O  O27  1  0.62892200  0.38051400  0.76893700  1.0
  O  O28  1  0.35913500  0.27386800  0.97065100  1.0
  O  O29  1  0.67997600  0.89431900  0.50461600  1.0
  O  O30  1  0.67904300  0.04764400  0.98052800  1.0
  O  O31  1  0.89431900  0.50461600  0.67997600  1.0
  O  O32  1  0.50461600  0.67997600  0.89431900  1.0

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