FeS2

Traditional Materials TRA

MP-ID: mp-850009 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

FeS2

MP-ID

mp-850009

Elements

Sites

Density

3.8043

g/cm³

Volume

209.47

Å³

Cell a

5.6736

Cell b

5.7557

Cell c

6.4191

α Angle

87.82

β Angle

90.00

γ Angle

90.00

Space Group

P2/c

Point Group

2/m

Crystal System

Monoclinic

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
13.81	6.4145	100.0	(0,0,1)
26.39	3.3776	1.5	(1,1,-1)
27.82	3.2073	16.0	(0,0,2)
31.10	2.8758	11.4	(0,2,0)
31.54	2.8368	9.7	(2,0,0)
33.67	2.6622	8.1	(0,2,1)
34.57	2.5944	12.8	(2,0,1)
34.67	2.5877	5.4	(0,2,-1)
35.27	2.5450	13.2	(1,1,2)
35.28	2.5442	14.1	(2,1,0)
36.23	2.4797	15.9	(1,1,-2)
37.31	2.4101	11.6	(1,2,1)
38.23	2.3544	11.6	(1,2,-1)
41.37	2.1827	1.4	(0,2,2)
42.27	2.1382	4.9	(0,0,3)
42.55	2.1249	1.8	(2,0,2)
44.47	2.0372	1.3	(1,2,2)
44.88	2.0196	10.5	(2,2,0)
45.11	2.0097	5.6	(2,1,2)
45.90	1.9771	5.9	(2,1,-2)
46.80	1.9413	6.9	(2,2,1)
47.56	1.9118	4.0	(2,2,-1)
47.59	1.9109	15.1	(1,1,3)
48.72	1.8692	13.7	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.40937

eV/atom

Energy/atom

-5.99098

eV/atom

Energy above Hull

0.4381

eV/atom

Uncorrected Energy

-5.6556

eV/atom

Volume/atom

17.46

Å³

c/a Ratio

1.1314

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.5541

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

Binary Alloy

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (3)

aaabxovn aaadveow aaaeaeti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850009

Reference Citation

The crystal structure and related material properties of FeS2 were obtained from the Materials Project database (MP-ID: mp-850009, 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_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67364300
_cell_length_b   5.75574000
_cell_length_c   6.41914264
_cell_angle_alpha   87.82262389
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS2
_chemical_formula_sum   'Fe4 S8'
_cell_volume   209.47226280
_cell_formula_units_Z   4
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  0.24931300  0.01035600  0.39227100  1.0
  Fe  Fe1  1  0.75068700  0.51035600  0.39227100  1.0
  Fe  Fe2  1  0.24931300  0.48964400  0.60772900  1.0
  Fe  Fe3  1  0.75068700  0.98964400  0.60772900  1.0
  S  S4  1  0.88704300  0.35308400  0.72716300  1.0
  S  S5  1  0.61078800  0.87926900  0.27180200  1.0
  S  S6  1  0.11295700  0.85308400  0.72716300  1.0
  S  S7  1  0.38921200  0.37926900  0.27180200  1.0
  S  S8  1  0.11295700  0.64691600  0.27283700  1.0
  S  S9  1  0.88704300  0.14691600  0.27283700  1.0
  S  S10  1  0.61078800  0.62073100  0.72819800  1.0
  S  S11  1  0.38921200  0.12073100  0.72819800  1.0

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