Ca5(TiS2)8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048709 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca5(TiS2)8

MP-ID

mp-1048709

Elements

Sites

Density

3.1136

g/cm³

Volume

584.72

Å³

Cell a

7.1043

Cell b

7.1043

Cell c

13.3235

α Angle

88.87

β Angle

88.87

γ Angle

60.43

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
6.64	13.3200	7.5	(0,0,0,1)
13.29	6.6600	69.3	(0,0,0,2)
14.34	6.1787	2.7	(1,0,-1,0)
14.43	6.1375	1.3	(1,1,-2,0)
15.74	5.6297	4.1	(1,0,-1,1)
15.76	5.6231	2.6	(1,1,-2,1)
16.04	5.5266	14.8	(1,1,-2,-1)
19.49	4.5557	1.3	(1,0,-1,2)
19.71	4.5039	1.6	(1,0,-1,-2)
20.00	4.4400	1.1	(0,0,0,3)
24.48	3.6369	4.6	(1,1,-2,3)
24.83	3.5862	1.1	(1,0,-1,-3)
25.02	3.5591	2.5	(1,1,-2,-3)
25.80	3.4530	5.5	(1,-1,0,1)
26.77	3.3300	1.6	(0,0,0,4)
28.90	3.0893	21.9	(2,0,-2,0)
29.10	3.0688	13.7	(2,2,-4,0)
31.79	2.8148	53.7	(2,0,-2,2)
31.83	2.8115	12.5	(2,2,-4,2)
32.08	2.7903	20.7	(2,0,-2,-2)
32.14	2.7847	5.4	(1,-1,0,3)
32.40	2.7633	28.6	(2,2,-4,-2)
37.09	2.4237	1.9	(1,1,-2,-5)
39.40	2.2871	4.9	(3,1,-4,-1)

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Energy Properties

Formation Energy/atom

-1.84006

eV/atom

Energy/atom

-6.64662

eV/atom

Energy above Hull

0.1070

eV/atom

Uncorrected Energy

-6.3691

eV/atom

Volume/atom

20.16

Å³

c/a Ratio

1.8754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2904

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9865

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2015

J/mol·K

Ω Parameter

0.0873

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.962%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6449

smaller = more stable mixing

VEC

4.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-88.529

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8979

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

S-rich Multi-Component

Matrix Element

S · 0.552

Related Tasks

Related computation task IDs (2)

aaachlvh aaaedqew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048709

Reference Citation

The crystal structure and related material properties of Ca5(TiS2)8 were obtained from the Materials Project database (MP-ID: mp-1048709, 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_Ca5(TiS2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10429736
_cell_length_b   7.10429736
_cell_length_c   13.32348522
_cell_angle_alpha   88.87339362
_cell_angle_beta   88.87339362
_cell_angle_gamma   60.43107102
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(TiS2)8
_chemical_formula_sum   'Ca5 Ti8 S16'
_cell_volume   584.72063537
_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
  Ca  Ca1  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca3  1  0.00000000  0.50000000  0.00000000  1.0
  Ca  Ca4  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti5  1  0.01627800  0.01627800  0.75078200  1.0
  Ti  Ti6  1  0.98372200  0.98372200  0.24921800  1.0
  Ti  Ti7  1  0.50701000  0.50701000  0.75431300  1.0
  Ti  Ti8  1  0.49299000  0.49299000  0.24568700  1.0
  Ti  Ti9  1  0.00324900  0.47542700  0.74481600  1.0
  Ti  Ti10  1  0.99675100  0.52457300  0.25518400  1.0
  Ti  Ti11  1  0.47542700  0.00324900  0.74481600  1.0
  Ti  Ti12  1  0.52457300  0.99675100  0.25518400  1.0
  S  S13  1  0.16717500  0.16717500  0.14350700  1.0
  S  S14  1  0.17019600  0.17019600  0.63321400  1.0
  S  S15  1  0.67087800  0.67087800  0.14491000  1.0
  S  S16  1  0.66828800  0.66828800  0.64529800  1.0
  S  S17  1  0.16680700  0.66712500  0.13735100  1.0
  S  S18  1  0.17224300  0.67187300  0.64898800  1.0
  S  S19  1  0.66712500  0.16680700  0.13735100  1.0
  S  S20  1  0.67187300  0.17224300  0.64898800  1.0
  S  S21  1  0.33287500  0.83319300  0.86264900  1.0
  S  S22  1  0.32812700  0.82775700  0.35101200  1.0
  S  S23  1  0.83319300  0.33287500  0.86264900  1.0
  S  S24  1  0.82775700  0.32812700  0.35101200  1.0
  S  S25  1  0.32912200  0.32912200  0.85509000  1.0
  S  S26  1  0.33171200  0.33171200  0.35470200  1.0
  S  S27  1  0.83282500  0.83282500  0.85649300  1.0
  S  S28  1  0.82980400  0.82980400  0.36678600  1.0

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