Fe3S

Traditional Materials TRA

MP-ID: mp-1184373 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Fe3S

MP-ID

mp-1184373

Elements

Sites

Density

6.7380

g/cm³

Volume

98.38

Å³

Cell a

5.1672

Cell b

5.1672

Cell c

4.2548

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
19.84	4.4749	7.6	(1,0,-1,0)
28.96	3.0835	5.9	(1,0,-1,1)
34.72	2.5836	1.2	(1,1,-2,0)
34.72	2.5836	2.3	(2,-1,-1,0)
40.31	2.2374	37.2	(2,0,-2,0)
42.49	2.1274	42.5	(0,0,0,2)
45.82	1.9803	100.0	(2,0,-2,1)
45.82	1.9803	50.0	(2,-2,0,1)
47.31	1.9213	1.6	(1,0,-1,2)
55.99	1.6423	1.7	(2,-1,-1,2)
58.75	1.5717	3.8	(3,-1,-2,1)
60.01	1.5417	13.8	(2,0,-2,2)
60.01	1.5417	6.9	(2,-2,0,2)
73.28	1.2918	21.6	(4,-2,-2,0)
80.12	1.1979	25.4	(2,0,-2,3)
87.12	1.1187	3.4	(4,0,-4,0)
88.56	1.1042	8.7	(2,2,-4,2)
88.56	1.1042	17.4	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.01626

eV/atom

Energy/atom

-7.37061

eV/atom

Energy above Hull

0.3950

eV/atom

Uncorrected Energy

-7.2449

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

0.8234

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.5869

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.168600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.651

Family

Fe-based Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaadonkc aaadvufz aaadwxfx aaaesoaz aaafbmst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184373

Reference Citation

The crystal structure and related material properties of Fe3S were obtained from the Materials Project database (MP-ID: mp-1184373, 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_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16715569
_cell_length_b   5.16715569
_cell_length_c   4.25474700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999599
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe6 S2'
_cell_volume   98.38015085
_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  0.16177000  0.32353900  0.25000000  1.0
  Fe  Fe1  1  0.67646100  0.83823000  0.25000000  1.0
  Fe  Fe2  1  0.16177000  0.83823000  0.25000000  1.0
  Fe  Fe3  1  0.83823000  0.67646100  0.75000000  1.0
  Fe  Fe4  1  0.32353900  0.16177000  0.75000000  1.0
  Fe  Fe5  1  0.83823000  0.16177000  0.75000000  1.0
  S  S6  1  0.33333300  0.66666700  0.75000000  1.0
  S  S7  1  0.66666700  0.33333300  0.25000000  1.0

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