TiS2

传统材料 TRA

MP-ID: mp-936075 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TiS2

MP-ID

mp-936075

Elements

Sites

Density

2.4611

g/cm³

Volume

302.27

Å³

Cell a

6.1048

Cell b

6.5441

Cell c

8.9083

α Angle

111.05

β Angle

84.38

γ Angle

114.27

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.66	8.2994	100.0	(0,0,1)
15.70	5.6428	30.5	(0,1,-1)
15.87	5.5850	2.3	(0,1,0)
17.37	5.1047	41.4	(1,-1,0)
17.80	4.9841	6.3	(1,-1,1)
18.69	4.7468	5.6	(1,0,-1)
19.74	4.4971	23.7	(1,0,1)
21.41	4.1497	8.5	(0,0,2)
22.09	4.0242	7.0	(0,1,1)
22.76	3.9064	6.5	(1,-1,-1)
23.74	3.7484	39.4	(1,-1,2)
26.04	3.4219	2.8	(1,0,-2)
26.34	3.3836	25.7	(1,1,-1)
27.52	3.2413	9.1	(1,-2,1)
27.57	3.2353	2.3	(1,0,2)
29.56	3.0222	3.6	(2,-1,0)
29.96	2.9826	7.6	(0,2,-1)
30.07	2.9722	8.4	(1,1,-2)
30.61	2.9209	1.1	(0,1,-3)
31.04	2.8811	19.0	(0,1,2)
31.34	2.8541	2.7	(1,1,1)
32.05	2.7925	24.2	(0,2,0)
32.22	2.7780	1.3	(2,0,0)
32.36	2.7665	1.5	(0,0,3)

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Energy Properties

Formation Energy/atom

0.35048

eV/atom

Energy/atom

-5.03962

eV/atom

Energy above Hull

1.9580

eV/atom

Uncorrected Energy

-4.7043

eV/atom

Volume/atom

25.19

Å³

c/a Ratio

1.4592

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1366

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (1)

aaacbgsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-936075

Reference Citation

The crystal structure and related material properties of TiS2 were obtained from the Materials Project database (MP-ID: mp-936075, 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

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Raw CIF Data

# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10479000
_cell_length_b   6.54411352
_cell_length_c   8.90829554
_cell_angle_alpha   111.05479480
_cell_angle_beta   84.37851355
_cell_angle_gamma   114.26620263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti4 S8'
_cell_volume   302.26813987
_cell_formula_units_Z   4
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  0.49977700  0.54187800  0.62706300  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti2  1  0.50022300  0.45812200  0.37293700  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.50000000  1.0
  S  S4  1  0.86762200  0.51426700  0.78333300  1.0
  S  S5  1  0.62468800  0.13129200  0.38716100  1.0
  S  S6  1  0.25051300  0.13666600  0.85079200  1.0
  S  S7  1  0.21213000  0.40892600  0.49690300  1.0
  S  S8  1  0.78787000  0.59107400  0.50309700  1.0
  S  S9  1  0.74948700  0.86333400  0.14920800  1.0
  S  S10  1  0.37531200  0.86870800  0.61283900  1.0
  S  S11  1  0.13237800  0.48573300  0.21666700  1.0

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