Ca(TiS2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048662 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca(TiS2)4

MP-ID

mp-1048662

Elements

Sites

Density

2.8930

g/cm³

Volume

280.14

Å³

Cell a

6.8651

Cell b

6.8651

Cell c

9.0327

α Angle

55.72

β Angle

55.72

γ Angle

60.04

Space Group

C2/m

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
12.90	6.8609	100.0	(0,0,1)
14.90	5.9438	2.5	(1,1,1)
16.21	5.4671	2.9	(1,0,0)
16.27	5.4471	5.0	(1,0,1)
19.66	4.5149	1.4	(1,1,0)
19.86	4.4702	1.5	(1,1,2)
24.49	3.6346	2.2	(1,0,-1)
24.61	3.6170	1.8	(1,0,2)
26.72	3.3366	1.2	(2,1,1)
26.83	3.3230	1.2	(2,1,2)
30.05	2.9738	5.2	(2,0,1)
30.07	2.9719	2.1	(2,2,2)
32.48	2.7569	1.1	(2,1,0)
32.72	2.7371	21.6	(2,2,1)
32.76	2.7340	1.0	(2,1,3)
32.76	2.7336	4.8	(2,0,0)
32.89	2.7236	44.6	(2,0,2)
32.97	2.7171	2.2	(2,2,3)
39.94	2.2575	23.3	(2,2,0)
40.03	2.2526	11.3	(2,0,-1)
40.23	2.2415	44.7	(2,0,3)
40.35	2.2351	6.1	(2,2,4)
50.20	1.8173	16.6	(2,0,-2)
50.61	1.8037	8.3	(2,2,5)

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Energy Properties

Formation Energy/atom

-1.78508

eV/atom

Energy/atom

-6.91483

eV/atom

Energy above Hull

0.0055

eV/atom

Uncorrected Energy

-11.1443

eV/atom

Volume/atom

21.55

Å³

c/a Ratio

1.3158

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0915

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5743

smaller = more stable mixing

VEC

5.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-71.937

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.607

Family

S-rich Multi-Component

Matrix Element

S · 0.615

Related Tasks

Related computation task IDs (3)

aaachrji aaaduxuq aaaekmqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048662

Reference Citation

The crystal structure and related material properties of Ca(TiS2)4 were obtained from the Materials Project database (MP-ID: mp-1048662, 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(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86505198
_cell_length_b   6.86505198
_cell_length_c   9.03268623
_cell_angle_alpha   55.72398491
_cell_angle_beta   55.72398491
_cell_angle_gamma   60.04035149
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(TiS2)4
_chemical_formula_sum   'Ca1 Ti4 S8'
_cell_volume   280.13927120
_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  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.75743889  0.24256111  -0.00000000  1.0
  Ti  Ti2  1  0.24256111  0.75743889  -0.00000000  1.0
  Ti  Ti3  1  0.24348402  0.24348402  0.00773556  1.0
  Ti  Ti4  1  0.75651598  0.75651598  0.99226444  1.0
  S  S5  1  0.97935725  0.48047621  0.20980190  1.0
  S  S6  1  0.48047621  0.97935725  0.20980190  1.0
  S  S7  1  0.48287764  0.48287764  0.20316956  1.0
  S  S8  1  0.97831803  0.97831803  0.21078358  1.0
  S  S9  1  0.02168197  0.02168197  0.78921642  1.0
  S  S10  1  0.51712236  0.51712236  0.79683044  1.0
  S  S11  1  0.51952379  0.02064275  0.79019810  1.0
  S  S12  1  0.02064275  0.51952379  0.79019810  1.0

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