Ti(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078058 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti(CrS2)2

MP-ID

mp-1078058

Elements

Sites

Density

3.7816

g/cm³

Volume

123.00

Å³

Cell a

6.7808

Cell b

6.7808

Cell c

6.1493

α Angle

62.60

β Angle

62.60

γ Angle

29.65

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
15.37	5.7645	64.6	(1,1,0)
16.28	5.4438	11.7	(1,1,1)
16.39	5.4076	33.8	(0,0,1)
26.83	3.3228	10.5	(1,0,0)
27.27	3.2707	14.8	(2,2,1)
27.47	3.2472	13.2	(1,1,-1)
29.04	3.0745	17.6	(1,1,2)
29.56	3.0221	42.4	(1,0,1)
32.91	2.7219	7.1	(2,2,2)
33.13	2.7038	49.8	(0,0,2)
33.42	2.6809	100.0	(2,1,1)
33.54	2.6722	13.4	(1,0,-1)
34.83	2.5755	20.4	(2,1,0)
40.00	2.2541	6.4	(1,0,2)
42.83	2.1112	30.9	(3,3,2)
43.20	2.0944	49.2	(1,1,-2)
43.29	2.0899	84.4	(3,2,1)
43.47	2.0816	60.4	(2,1,-1)
44.98	2.0153	1.7	(1,1,3)
45.84	1.9796	14.3	(3,2,2)
46.10	1.9691	6.1	(1,0,-2)
50.28	1.8146	7.9	(3,3,3)
51.80	1.7648	71.5	(2,1,3)
52.76	1.7350	35.4	(1,-1,0)

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Energy Properties

Formation Energy/atom

-1.23179

eV/atom

Energy/atom

-7.48196

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9449

eV/atom

Volume/atom

17.57

Å³

c/a Ratio

0.9069

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9423

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.064570

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

0.4294

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4765

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.763

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadmsxo aaaemmht aaaeusdc aaaezujq aaafwxtq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078058

Reference Citation

The crystal structure and related material properties of Ti(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1078058, 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_Ti(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78083522
_cell_length_b   6.78083522
_cell_length_c   6.14926418
_cell_angle_alpha   62.59615125
_cell_angle_beta   62.59615125
_cell_angle_gamma   29.65039865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(CrS2)2
_chemical_formula_sum   'Ti1 Cr2 S4'
_cell_volume   123.00334859
_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
  Ti  Ti0  1  0.00000000  0.00000000  -0.00000000  1.0
  Cr  Cr1  1  0.73607611  0.73607611  0.24964579  1.0
  Cr  Cr2  1  0.26392389  0.26392389  0.75035421  1.0
  S  S3  1  0.63508678  0.63508678  0.70487916  1.0
  S  S4  1  0.36491322  0.36491322  0.29512084  1.0
  S  S5  1  0.87075597  0.87075597  0.81108479  1.0
  S  S6  1  0.12924403  0.12924403  0.18891521  1.0

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