Ca3(TiS2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048690 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca3(TiS2)4

MP-ID

mp-1048690

Elements

Sites

Density

3.2195

g/cm³

Volume

293.08

Å³

Cell a

7.1203

Cell b

7.1203

Cell c

9.0197

α Angle

54.28

β Angle

54.28

γ Angle

60.33

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
13.31	6.6531	45.9	(0,0,1)
14.39	6.1558	4.8	(1,1,1)
15.77	5.6206	1.8	(1,0,0)
15.83	5.5993	14.9	(1,0,1)
19.55	4.5409	2.4	(1,1,0)
19.75	4.4963	2.7	(1,1,2)
24.64	3.6132	4.1	(1,0,-1)
24.76	3.5963	1.6	(1,0,2)
25.85	3.4464	2.3	(2,1,1)
25.96	3.4316	2.8	(2,1,2)
26.80	3.3266	2.8	(0,0,2)
28.32	3.1511	1.9	(1,-1,1)
28.86	3.0933	30.7	(2,0,1)
29.01	3.0779	14.5	(2,2,2)
30.68	2.9145	1.1	(1,1,3)
31.84	2.8103	28.4	(2,0,0)
31.92	2.8040	23.6	(2,2,1)
31.97	2.7996	47.8	(2,0,2)
32.10	2.7880	1.7	(2,1,0)
32.16	2.7830	12.4	(2,2,3)
32.38	2.7647	2.6	(2,1,3)
36.83	2.4403	2.6	(1,0,3)
39.04	2.3070	2.9	(2,-1,0)
39.35	2.2898	2.7	(3,2,3)

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Energy Properties

Formation Energy/atom

-1.84041

eV/atom

Energy/atom

-6.55361

eV/atom

Energy above Hull

0.1466

eV/atom

Uncorrected Energy

-6.2853

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

1.2668

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001390

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

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

0.0862

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6600

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.433

Family

S-rich Multi-Component

Matrix Element

S · 0.533

Related Tasks

Related computation task IDs (2)

aaachrma aaadyvni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048690

Reference Citation

The crystal structure and related material properties of Ca3(TiS2)4 were obtained from the Materials Project database (MP-ID: mp-1048690, 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_Ca3(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12026435
_cell_length_b   7.12026435
_cell_length_c   9.01968956
_cell_angle_alpha   54.28321450
_cell_angle_beta   54.28321450
_cell_angle_gamma   60.32951339
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3(TiS2)4
_chemical_formula_sum   'Ca3 Ti4 S8'
_cell_volume   293.07638661
_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  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti3  1  0.77871200  0.22128800  0.00000000  1.0
  Ti  Ti4  1  0.22128800  0.77871200  0.00000000  1.0
  Ti  Ti5  1  0.23930400  0.23930400  0.00565000  1.0
  Ti  Ti6  1  0.76069600  0.76069600  0.99435000  1.0
  S  S7  1  0.97397200  0.47922000  0.21468800  1.0
  S  S8  1  0.47922000  0.97397200  0.21468800  1.0
  S  S9  1  0.47831400  0.47831400  0.20909900  1.0
  S  S10  1  0.97002800  0.97002800  0.23311100  1.0
  S  S11  1  0.02997200  0.02997200  0.76688900  1.0
  S  S12  1  0.52168600  0.52168600  0.79090100  1.0
  S  S13  1  0.52078000  0.02602800  0.78531200  1.0
  S  S14  1  0.02602800  0.52078000  0.78531200  1.0

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