Ca(TiS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048593 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca(TiS2)2

MP-ID

mp-1048593

Elements

Sites

Density

3.0714

g/cm³

Volume

142.77

Å³

Cell a

7.5047

Cell b

7.5047

Cell c

5.9786

α Angle

68.11

β Angle

68.11

γ Angle

27.33

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
13.15	6.7339	99.6	(1,1,0)
16.05	5.5208	8.7	(0,0,1)
16.40	5.4061	19.4	(1,1,1)
24.46	3.6392	8.4	(1,1,-1)
25.15	3.5415	5.6	(2,2,1)
25.98	3.4294	9.6	(1,0,0)
29.28	3.0497	16.0	(1,0,1)
29.90	2.9881	12.2	(1,1,2)
32.04	2.7933	64.0	(1,0,-1)
32.17	2.7828	8.3	(2,1,0)
32.40	2.7631	15.4	(2,1,1)
32.43	2.7604	9.6	(0,0,2)
33.14	2.7030	34.7	(2,2,2)
36.99	2.4300	2.4	(3,3,1)
39.58	2.2768	100.0	(2,1,-1)
39.76	2.2670	13.7	(1,1,-2)
40.17	2.2449	5.6	(2,1,2)
40.18	2.2443	37.6	(3,2,1)
40.95	2.2041	41.1	(3,3,2)
44.08	2.0545	6.1	(1,0,-2)
46.26	1.9626	2.4	(2,2,3)
49.35	1.8467	2.7	(3,3,-1)
49.53	1.8403	2.5	(0,0,3)
50.13	1.8196	11.5	(2,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.84728

eV/atom

Energy/atom

-6.75388

eV/atom

Energy above Hull

0.0570

eV/atom

Uncorrected Energy

-6.4665

eV/atom

Volume/atom

20.40

Å³

c/a Ratio

0.7966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4572

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003200

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

0.0885

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.167%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6263

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-83.986

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.524

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaachrgt aaadumnk aaadxerp aaaeqety aaafbdfa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048593

Reference Citation

The crystal structure and related material properties of Ca(TiS2)2 were obtained from the Materials Project database (MP-ID: mp-1048593, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50471505
_cell_length_b   7.50471505
_cell_length_c   5.97858222
_cell_angle_alpha   68.10610728
_cell_angle_beta   68.10610728
_cell_angle_gamma   27.33269455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(TiS2)2
_chemical_formula_sum   'Ca1 Ti2 S4'
_cell_volume   142.76901542
_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
  Ti  Ti1  1  0.25380000  0.25380000  0.73030400  1.0
  Ti  Ti2  1  0.74620000  0.74620000  0.26969600  1.0
  S  S3  1  0.64544300  0.64544300  0.01280100  1.0
  S  S4  1  0.13980800  0.13980800  0.51846400  1.0
  S  S5  1  0.86019200  0.86019200  0.48153600  1.0
  S  S6  1  0.35455700  0.35455700  0.98719900  1.0

Get direct link