Ca(FeS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045503 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Ca(FeS2)2

MP-ID

mp-1045503

Elements

Sites

Density

3.7840

g/cm³

Volume

245.77

Å³

Cell a

7.0243

Cell b

7.0243

Cell c

7.0243

α Angle

121.66

β Angle

117.77

γ Angle

90.53

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
15.14	5.8519	76.4	(0,1,-1)
15.74	5.6295	20.6	(1,0,-1)
17.94	4.9438	8.0	(1,1,-1)
24.52	3.6299	2.4	(1,-1,1)
26.03	3.4238	4.3	(1,-1,-1)
29.77	3.0011	6.9	(1,2,-2)
30.24	2.9552	10.5	(2,-1,-1)
30.55	2.9259	2.7	(0,2,-2)
31.79	2.8147	2.9	(2,0,-2)
36.06	2.4907	100.0	(2,-2,0)
36.34	2.4719	49.4	(2,2,-2)
39.19	2.2985	1.0	(0,3,-2)
39.95	2.2568	2.0	(3,0,-2)
40.56	2.2244	3.1	(3,-1,-1)
45.25	2.0042	1.3	(3,1,-3)
46.88	1.9378	12.4	(2,-3,1)
47.66	1.9080	5.2	(2,3,-3)
47.88	1.8999	3.0	(3,2,-3)
47.97	1.8964	5.5	(3,-2,-1)
48.51	1.8765	1.4	(3,0,-3)
50.27	1.8150	16.6	(2,-2,2)
52.13	1.7545	57.5	(4,0,-2)
53.01	1.7274	1.3	(2,-3,2)
53.53	1.7119	12.6	(2,-2,-2)

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Energy Properties

Formation Energy/atom

-1.00139

eV/atom

Energy/atom

-6.07213

eV/atom

Energy above Hull

0.2638

eV/atom

Uncorrected Energy

-5.7847

eV/atom

Volume/atom

17.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9967

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016260

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

0.333

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmqt aaadujcr aaadxcyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045503

Reference Citation

The crystal structure and related material properties of Ca(FeS2)2 were obtained from the Materials Project database (MP-ID: mp-1045503, 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_Ca(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02426913
_cell_length_b   7.02426913
_cell_length_c   7.02426913
_cell_angle_alpha   121.65683425
_cell_angle_beta   117.76852563
_cell_angle_gamma   90.53107325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(FeS2)2
_chemical_formula_sum   'Ca2 Fe4 S8'
_cell_volume   245.77156641
_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  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  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  0.69349500  0.72821300  0.96528200  1.0
  S  S7  1  0.26339900  0.30495000  0.54155100  1.0
  S  S8  1  0.26293000  0.72821300  0.53471800  1.0
  S  S9  1  0.73660100  0.27815200  0.04155100  1.0
  S  S10  1  0.73707000  0.27178700  0.46528200  1.0
  S  S11  1  0.73660100  0.69505000  0.45844900  1.0
  S  S12  1  0.26339900  0.72184800  0.95844900  1.0
  S  S13  1  0.30650500  0.27178700  0.03471800  1.0

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