Fe4S5

Traditional Materials TRA

MP-ID: mp-850083 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Fe4S5

MP-ID

mp-850083

Elements

Sites

Density

2.0308

g/cm³

Volume

627.49

Å³

Cell a

7.8913

Cell b

10.0691

Cell c

7.8995

α Angle

91.19

β Angle

90.00

γ Angle

89.32

Space Group

Point Group

Crystal System

Tetragonal

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 19)

2θ	d (Å)	I	hkl
8.78	10.0662	100.0	(0,1,0)
17.62	5.0331	9.2	(0,2,0)
30.58	2.9236	1.1	(1,2,-2)
30.92	2.8918	1.1	(2,2,1)
30.96	2.8881	1.1	(2,-2,1)
31.29	2.8586	1.0	(1,-2,-2)
40.58	2.2231	1.0	(1,2,3)
40.64	2.2199	1.0	(3,-2,-1)
44.88	2.0196	1.5	(3,3,-1)
44.90	2.0189	1.5	(1,-3,3)
45.63	1.9883	1.5	(1,3,3)
45.70	1.9854	1.5	(3,-3,-1)
51.09	1.7879	1.3	(3,4,-1)
51.11	1.7870	1.3	(1,-4,3)
51.78	1.7655	1.3	(2,0,-4)
51.80	1.7649	1.3	(4,0,2)
52.00	1.7587	1.3	(1,4,3)
52.07	1.7563	1.3	(3,-4,-1)
52.40	1.7461	1.0	(2,1,-4)

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Energy Properties

Formation Energy/atom

-0.72527

eV/atom

Energy/atom

-6.78828

eV/atom

Energy above Hull

0.0622

eV/atom

Uncorrected Energy

-6.5088

eV/atom

Volume/atom

34.86

Å³

c/a Ratio

1.0010

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0223

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.556

Element Family

N/A

Solute Fraction

0.444

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.525

Family

Binary Alloy

Matrix Element

S · 0.556

Related Tasks

Related computation task IDs (1)

aaaedsaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850083

Reference Citation

The crystal structure and related material properties of Fe4S5 were obtained from the Materials Project database (MP-ID: mp-850083, 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_Fe4S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89126908
_cell_length_b   10.06905432
_cell_length_c   7.89945416
_cell_angle_alpha   91.19086031
_cell_angle_beta   89.99924224
_cell_angle_gamma   89.31967114
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4S5
_chemical_formula_sum   'Fe8 S10'
_cell_volume   627.49197430
_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  0.09664700  0.99619100  0.29274200  1.0
  Fe  Fe1  1  0.20466600  0.99488500  0.59543400  1.0
  Fe  Fe2  1  0.29401300  0.00440700  0.90047800  1.0
  Fe  Fe3  1  0.40179500  0.00580300  0.20311600  1.0
  Fe  Fe4  1  0.90301600  0.99631700  0.70699700  1.0
  Fe  Fe5  1  0.79473800  0.99489300  0.40401400  1.0
  Fe  Fe6  1  0.70605200  0.00437400  0.09995000  1.0
  Fe  Fe7  1  0.59798700  0.00558400  0.79734200  1.0
  S  S8  1  0.99767700  0.11850600  0.50293200  1.0
  S  S9  1  0.20111100  0.12536100  0.10811000  1.0
  S  S10  1  0.29794100  0.87617800  0.38621300  1.0
  S  S11  1  0.39116800  0.12295400  0.70421700  1.0
  S  S12  1  0.50197500  0.88177100  0.99694000  1.0
  S  S13  1  0.89346700  0.87356900  0.20301600  1.0
  S  S14  1  0.79504200  0.12511500  0.89885900  1.0
  S  S15  1  0.70541800  0.87618000  0.60712500  1.0
  S  S16  1  0.60544800  0.12388100  0.30143800  1.0
  S  S17  1  0.10983700  0.87403100  0.79107700  1.0

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