Ca(Mo3S4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8530 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ca(Mo3S4)2

MP-ID

mp-8530

Elements

Sites

Density

5.1645

g/cm³

Volume

280.45

Å³

Cell a

6.5457

Cell b

6.5457

Cell c

6.5457

α Angle

89.73

β Angle

89.73

γ Angle

89.73

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
13.53	6.5456	50.0	(0,0,1)
13.53	6.5456	100.0	(1,0,0)
19.13	4.6392	13.4	(1,1,0)
19.22	4.6177	11.2	(1,0,-1)
23.43	3.7968	6.3	(1,1,1)
23.58	3.7732	2.4	(1,-1,1)
23.58	3.7732	1.2	(1,1,-1)
30.48	2.9327	1.7	(2,1,0)
30.60	2.9218	23.9	(2,0,-1)
33.40	2.6826	9.8	(2,1,1)
33.56	2.6702	44.0	(2,1,-1)
38.82	2.3196	2.3	(2,2,0)
39.01	2.3089	8.0	(2,0,-2)
41.20	2.1909	23.9	(2,2,1)
41.38	2.1819	2.7	(3,0,0)
41.47	2.1774	23.8	(2,-1,-2)
41.47	2.1774	11.9	(2,1,-2)
43.67	2.0728	23.6	(3,1,0)
43.80	2.0670	17.6	(3,0,-1)
46.01	1.9727	59.8	(3,1,-1)
47.92	1.8984	12.2	(2,2,2)
50.14	1.8193	1.7	(3,0,2)
50.37	1.8115	8.1	(3,0,-2)
52.28	1.7500	1.9	(2,-1,3)

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Energy Properties

Formation Energy/atom

-1.01016

eV/atom

Energy/atom

-16.19299

eV/atom

Energy above Hull

0.0025

eV/atom

Uncorrected Energy

-16.1930

eV/atom

Volume/atom

18.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

0.8973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.092%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4028

smaller = more stable mixing

VEC

5.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.771

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.571

Family

S-rich Multi-Component

Matrix Element

S · 0.533

Related Tasks

Related computation task IDs (5)

aaadnfle aaadteea aaaetwio aaafsdlp aaagbghb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8530

Reference Citation

The crystal structure and related material properties of Ca(Mo3S4)2 were obtained from the Materials Project database (MP-ID: mp-8530, 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(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54570013
_cell_length_b   6.54570013
_cell_length_c   6.54570044
_cell_angle_alpha   89.73269999
_cell_angle_beta   89.73270007
_cell_angle_gamma   89.73270455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Mo3S4)2
_chemical_formula_sum   'Ca1 Mo6 S8'
_cell_volume   280.44919814
_cell_formula_units_Z   1
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
  Mo  Mo1  1  0.58193042  0.77075183  0.44011084  1.0
  Mo  Mo2  1  0.44011084  0.58193042  0.77075183  1.0
  Mo  Mo3  1  0.22924817  0.55988916  0.41806958  1.0
  Mo  Mo4  1  0.41806958  0.22924817  0.55988916  1.0
  Mo  Mo5  1  0.55988916  0.41806958  0.22924817  1.0
  Mo  Mo6  1  0.77075183  0.44011084  0.58193042  1.0
  S  S7  1  0.75975669  0.75975669  0.75975669  1.0
  S  S8  1  0.24024331  0.24024331  0.24024331  1.0
  S  S9  1  0.62172318  0.25750916  0.87344693  1.0
  S  S10  1  0.87344693  0.62172318  0.25750916  1.0
  S  S11  1  0.25750916  0.87344693  0.62172318  1.0
  S  S12  1  0.37827682  0.74249084  0.12655307  1.0
  S  S13  1  0.12655307  0.37827682  0.74249084  1.0
  S  S14  1  0.74249084  0.12655307  0.37827682  1.0

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