Mg(FeS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045442 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Mg(FeS2)2

MP-ID

mp-1045442

Elements

Sites

Density

3.6270

g/cm³

Volume

241.97

Å³

Cell a

6.9759

Cell b

6.9759

Cell c

6.9759

α Angle

120.45

β Angle

118.42

γ Angle

90.99

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
15.36	5.7675	77.8	(0,1,-1)
15.67	5.6537	17.4	(1,0,-1)
18.14	4.8899	2.7	(1,1,-1)
25.71	3.4645	1.2	(1,-1,-1)
29.59	3.0191	5.0	(1,-2,1)
30.09	2.9699	11.4	(2,-1,-1)
30.14	2.9656	7.8	(1,2,-2)
30.30	2.9498	2.0	(2,1,-2)
36.12	2.4865	100.0	(2,-2,0)
36.76	2.4449	48.4	(2,2,-2)
39.63	2.2742	1.3	(0,3,-2)
40.02	2.2529	1.9	(3,0,-2)
40.71	2.2164	1.9	(3,-1,-1)
47.25	1.9237	13.0	(2,-3,1)
47.82	1.9023	2.3	(3,-2,-1)
48.24	1.8865	5.4	(2,3,-3)
48.35	1.8824	1.2	(3,2,-3)
51.16	1.7854	14.8	(2,-2,2)
52.49	1.7433	60.3	(2,2,-4)
52.85	1.7322	15.7	(2,-2,-2)
53.85	1.7025	1.1	(2,-3,2)
54.59	1.6810	5.3	(1,2,-4)
55.16	1.6652	1.2	(2,3,-4)
55.38	1.6590	4.4	(3,-2,-2)

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Energy Properties

Formation Energy/atom

-0.79335

eV/atom

Energy/atom

-5.81051

eV/atom

Energy above Hull

0.2611

eV/atom

Uncorrected Energy

-5.5231

eV/atom

Volume/atom

17.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.6475

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.1443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4843

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.984

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.335

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (2)

aaachmou aaaecfsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045442

Reference Citation

The crystal structure and related material properties of Mg(FeS2)2 were obtained from the Materials Project database (MP-ID: mp-1045442, 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_Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97594268
_cell_length_b   6.97594268
_cell_length_c   6.97594268
_cell_angle_alpha   120.44557538
_cell_angle_beta   118.42246309
_cell_angle_gamma   90.99191254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(FeS2)2
_chemical_formula_sum   'Mg2 Fe4 S8'
_cell_volume   241.96751278
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.00000000  1.0
  S  S6  1  0.71006100  0.74468600  0.96537500  1.0
  S  S7  1  0.26225300  0.27001400  0.50776100  1.0
  S  S8  1  0.27931100  0.74468600  0.53462500  1.0
  S  S9  1  0.73774700  0.24550800  0.00776100  1.0
  S  S10  1  0.72068900  0.25531400  0.46537500  1.0
  S  S11  1  0.73774700  0.72998600  0.49223900  1.0
  S  S12  1  0.26225300  0.75449200  0.99223900  1.0
  S  S13  1  0.28993900  0.25531400  0.03462500  1.0

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