Ca3(TiS2)8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048666 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca3(TiS2)8

MP-ID

mp-1048666

Elements

Sites

Density

2.9860

g/cm³

Volume

565.12

Å³

Cell a

6.9007

Cell b

6.9007

Cell c

13.5970

α Angle

89.43

β Angle

89.43

γ Angle

60.79

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
6.50	13.5961	4.4	(0,0,0,1)
13.02	6.7981	100.0	(0,0,0,2)
14.71	6.0232	1.7	(1,0,-1,0)
16.06	5.5188	1.7	(1,0,-1,1)
16.19	5.4754	4.2	(1,1,-2,1)
16.33	5.4295	7.7	(1,1,-2,-1)
19.75	4.4953	1.0	(1,0,-1,-2)
24.55	3.6258	3.4	(1,1,-2,3)
24.83	3.5859	2.4	(1,1,-2,-3)
26.35	3.3818	3.8	(1,-1,0,1)
29.66	3.0116	9.1	(2,0,-2,0)
30.03	2.9759	5.7	(2,2,-4,0)
32.37	2.7659	3.1	(1,-1,0,3)
32.45	2.7594	54.3	(2,0,-2,2)
32.59	2.7476	8.7	(2,0,-2,-2)
32.71	2.7377	4.8	(2,2,-4,2)
33.00	2.7147	28.0	(2,2,-4,-2)
39.88	2.2606	67.1	(2,0,-2,4)
40.04	2.2519	9.4	(2,2,-4,4)
40.12	2.2476	22.0	(2,0,-2,-4)
40.43	2.2309	1.9	(3,1,-4,-1)
40.52	2.2264	30.6	(2,2,-4,-4)
44.57	2.0331	2.0	(3,1,-4,3)
50.33	1.8129	10.0	(2,2,-4,6)

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Energy Properties

Formation Energy/atom

-1.81421

eV/atom

Energy/atom

-6.82825

eV/atom

Energy above Hull

0.0360

eV/atom

Uncorrected Energy

-6.5302

eV/atom

Volume/atom

20.93

Å³

c/a Ratio

1.9704

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7951

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9146

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6042

J/mol·K

Ω Parameter

0.0900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6032

smaller = more stable mixing

VEC

4.963

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-78.515

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8325

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.559

Family

S-rich Multi-Component

Matrix Element

S · 0.593

Related Tasks

Related computation task IDs (2)

aaachrkt aaaednbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048666

Reference Citation

The crystal structure and related material properties of Ca3(TiS2)8 were obtained from the Materials Project database (MP-ID: mp-1048666, 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)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90069737
_cell_length_b   6.90069737
_cell_length_c   13.59703354
_cell_angle_alpha   89.43279075
_cell_angle_beta   89.43279075
_cell_angle_gamma   60.79116576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3(TiS2)8
_chemical_formula_sum   'Ca3 Ti8 S16'
_cell_volume   565.11856456
_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  0.00000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti3  1  0.99461800  0.99461800  0.75201500  1.0
  Ti  Ti4  1  0.00538200  0.00538200  0.24798500  1.0
  Ti  Ti5  1  0.49667400  0.49667400  0.74761800  1.0
  Ti  Ti6  1  0.50332600  0.50332600  0.25238200  1.0
  Ti  Ti7  1  0.50956700  0.99956600  0.75449000  1.0
  Ti  Ti8  1  0.49043300  0.00043400  0.24551000  1.0
  Ti  Ti9  1  0.99956600  0.50956700  0.75449000  1.0
  Ti  Ti10  1  0.00043400  0.49043300  0.24551000  1.0
  S  S11  1  0.83109100  0.83109100  0.35434500  1.0
  S  S12  1  0.83212600  0.83212600  0.85907000  1.0
  S  S13  1  0.33146600  0.33146600  0.35691500  1.0
  S  S14  1  0.33092800  0.33092800  0.85789100  1.0
  S  S15  1  0.32970400  0.83227800  0.35704000  1.0
  S  S16  1  0.33126000  0.83248000  0.85434000  1.0
  S  S17  1  0.83227800  0.32970400  0.35704000  1.0
  S  S18  1  0.83248000  0.33126000  0.85434000  1.0
  S  S19  1  0.16772200  0.67029600  0.64296000  1.0
  S  S20  1  0.16752000  0.66874000  0.14566000  1.0
  S  S21  1  0.67029600  0.16772200  0.64296000  1.0
  S  S22  1  0.66874000  0.16752000  0.14566000  1.0
  S  S23  1  0.66853400  0.66853400  0.64308500  1.0
  S  S24  1  0.66907200  0.66907200  0.14210900  1.0
  S  S25  1  0.16890900  0.16890900  0.64565500  1.0
  S  S26  1  0.16787400  0.16787400  0.14093000  1.0

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