Ca(FeS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045352 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Ca(FeS2)2

MP-ID

mp-1045352

Elements

Sites

Density

3.4764

g/cm³

Volume

267.52

Å³

Cell a

7.2358

Cell b

7.2358

Cell c

7.2358

α Angle

120.38

β Angle

119.79

γ Angle

89.85

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
14.96	5.9230	38.0	(0,1,-1)
15.05	5.8876	3.8	(1,0,-1)
17.31	5.1232	1.3	(1,1,-1)
24.53	3.6293	19.3	(1,-1,1)
24.61	3.6178	32.4	(2,0,-1)
24.75	3.5969	5.6	(1,-1,-1)
28.89	3.0905	30.9	(1,2,-2)
28.90	3.0895	59.0	(1,-2,1)
28.94	3.0854	28.2	(2,1,-2)
29.04	3.0744	62.8	(2,-1,-1)
30.18	2.9615	2.1	(0,2,-2)
30.36	2.9438	1.7	(2,0,-2)
35.03	2.5616	27.8	(2,2,-2)
35.13	2.5548	57.7	(2,-2,0)
38.29	2.3507	2.2	(0,3,-2)
38.40	2.3441	2.4	(3,0,-2)
43.22	2.0932	9.2	(1,-3,2)
43.23	2.0928	2.0	(1,3,-3)
43.37	2.0866	5.2	(3,1,-3)
43.49	2.0807	9.2	(3,-1,-2)
45.97	1.9743	1.3	(0,3,-3)
46.02	1.9722	21.4	(2,3,-3)
46.05	1.9709	3.3	(3,2,-3)
46.07	1.9701	42.7	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.89098

eV/atom

Energy/atom

-5.96173

eV/atom

Energy above Hull

0.3742

eV/atom

Uncorrected Energy

-5.6743

eV/atom

Volume/atom

19.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.3452

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042410

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

0.1144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.882%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5690

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.431

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmla aaadvjry aaaecouk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045352

Reference Citation

The crystal structure and related material properties of Ca(FeS2)2 were obtained from the Materials Project database (MP-ID: mp-1045352, 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

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Raw CIF Data

# generated using pymatgen
data_Ca(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23581448
_cell_length_b   7.23581448
_cell_length_c   7.23581448
_cell_angle_alpha   120.38425664
_cell_angle_beta   119.79142668
_cell_angle_gamma   89.84868978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(FeS2)2
_chemical_formula_sum   'Ca2 Fe4 S8'
_cell_volume   267.51863952
_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
  Ca  Ca0  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.87012900  0.62012900  0.25000000  1.0
  Fe  Fe3  1  0.12987100  0.37987100  0.75000000  1.0
  Fe  Fe4  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.50000000  1.0
  S  S6  1  0.29994600  0.26245600  0.03749000  1.0
  S  S7  1  0.72496700  0.26245600  0.46251000  1.0
  S  S8  1  0.27278100  0.29397500  0.52119300  1.0
  S  S9  1  0.70005400  0.73754400  0.96251000  1.0
  S  S10  1  0.72721900  0.24841200  0.02119300  1.0
  S  S11  1  0.27503300  0.73754400  0.53749000  1.0
  S  S12  1  0.27278100  0.75158800  0.97880700  1.0
  S  S13  1  0.72721900  0.70602500  0.47880700  1.0

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