Fe2S3

Traditional Materials TRA

MP-ID: mp-952567 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Fe2S3

MP-ID

mp-952567

Elements

Sites

Density

4.9041

g/cm³

Volume

140.78

Å³

Cell a

5.9488

Cell b

5.9488

Cell c

5.9488

α Angle

57.64

β Angle

57.64

γ Angle

57.64

Space Group

R-3c

Point Group

-3m

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
21.54	4.1263	73.8	(1,1,0)
30.08	2.9706	59.1	(2,1,1)
30.08	2.9706	29.6	(1,1,2)
31.19	2.8677	18.9	(1,-1,0)
31.19	2.8677	37.7	(1,0,-1)
36.22	2.4803	74.5	(2,1,0)
36.22	2.4803	37.3	(1,0,2)
38.22	2.3548	4.6	(2,0,0)
38.22	2.3548	2.3	(0,0,2)
43.88	2.0632	14.3	(2,2,0)
43.88	2.0632	28.6	(2,0,2)
48.64	1.8719	50.0	(3,2,1)
48.64	1.8719	100.0	(3,1,2)
50.13	1.8199	2.9	(2,-1,1)
50.13	1.8199	5.8	(2,1,-1)
54.82	1.6748	24.4	(3,1,0)
54.82	1.6748	12.2	(1,0,3)
55.50	1.6556	62.2	(2,-1,-1)
55.50	1.6556	31.1	(1,1,-2)
65.05	1.4338	6.3	(2,0,-2)
65.33	1.4284	11.3	(4,3,2)
65.33	1.4284	5.6	(3,2,4)
65.73	1.4207	17.2	(4,3,3)
68.09	1.3770	9.4	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.69154

eV/atom

Energy/atom

-6.56199

eV/atom

Energy above Hull

0.1199

eV/atom

Uncorrected Energy

-6.2602

eV/atom

Volume/atom

14.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7910

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.507

Family

Binary Alloy

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (5)

aaacibyo aaaduqvb aaadxqqm aaaeqhzd aaafbgts

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-952567

Reference Citation

The crystal structure and related material properties of Fe2S3 were obtained from the Materials Project database (MP-ID: mp-952567, 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_Fe2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94879066
_cell_length_b   5.94879066
_cell_length_c   5.94878968
_cell_angle_alpha   57.63953197
_cell_angle_beta   57.63953197
_cell_angle_gamma   57.63953276
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2S3
_chemical_formula_sum   'Fe4 S6'
_cell_volume   140.78204604
_cell_formula_units_Z   2
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  0.84582600  0.84582600  0.84582600  1.0
  Fe  Fe1  1  0.65417400  0.65417400  0.65417400  1.0
  Fe  Fe2  1  0.15417400  0.15417400  0.15417400  1.0
  Fe  Fe3  1  0.34582600  0.34582600  0.34582600  1.0
  S  S4  1  0.75000000  0.06741100  0.43258900  1.0
  S  S5  1  0.43258900  0.75000000  0.06741100  1.0
  S  S6  1  0.06741100  0.43258900  0.75000000  1.0
  S  S7  1  0.25000000  0.93258900  0.56741100  1.0
  S  S8  1  0.93258900  0.56741100  0.25000000  1.0
  S  S9  1  0.56741100  0.25000000  0.93258900  1.0

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