FeS

Traditional Materials TRA

MP-ID: mp-849057 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

FeS

MP-ID

mp-849057

Elements

Sites

Density

5.6824

g/cm³

Volume

51.38

Å³

Cell a

3.3460

Cell b

3.3460

Cell c

5.2991

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 20)

2θ	d (Å)	I	hkl
30.86	2.8977	53.0	(1,0,-1,0)
30.86	2.8977	26.5	(1,-1,0,0)
33.83	2.6496	8.1	(0,0,0,2)
35.30	2.5424	48.8	(1,0,-1,1)
46.44	1.9554	100.0	(1,0,-1,2)
46.44	1.9554	50.0	(1,-1,0,2)
54.88	1.6730	64.4	(2,-1,-1,0)
61.48	1.5082	7.9	(1,0,-1,3)
64.29	1.4489	5.6	(2,0,-2,0)
64.29	1.4489	2.8	(2,-2,0,0)
66.05	1.4146	6.2	(2,-1,-1,2)
66.96	1.3976	4.2	(2,0,-2,1)
66.96	1.3976	2.1	(2,-2,0,1)
71.17	1.3248	8.9	(0,0,0,4)
74.67	1.2712	21.7	(2,0,-2,2)
74.67	1.2712	10.8	(2,-2,0,2)
79.56	1.2048	9.4	(1,0,-1,4)
86.97	1.1202	3.2	(2,0,-2,3)
89.48	1.0952	2.0	(2,1,-3,0)
89.48	1.0952	4.1	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.48757

eV/atom

Energy/atom

-6.79128

eV/atom

Energy above Hull

0.2699

eV/atom

Uncorrected Energy

-6.5398

eV/atom

Volume/atom

12.84

Å³

c/a Ratio

1.5837

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9175

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Fe-based Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (5)

aaadnwyc aaadurzb aaaecfva aaaethli aaafsmuy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849057

Reference Citation

The crystal structure and related material properties of FeS were obtained from the Materials Project database (MP-ID: mp-849057, 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_FeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34600360
_cell_length_b   3.34600360
_cell_length_c   5.29910400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS
_chemical_formula_sum   'Fe2 S2'
_cell_volume   51.37903187
_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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0
  S  S2  1  0.33333300  0.66666700  0.26473300  1.0
  S  S3  1  0.66666700  0.33333300  0.73526700  1.0

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