TlS

传统材料 TRA

MP-ID: mp-998912 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

TlS

MP-ID

mp-998912

Elements

Sites

Density

7.7491

g/cm³

Volume

101.34

Å³

Cell a

4.0027

Cell b

4.0027

Cell c

7.6604

α Angle

74.86

β Angle

74.86

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
24.37	3.6518	47.1	(0,0,2)
26.98	3.3049	34.9	(0,1,1)
26.98	3.3049	69.8	(1,1,0)
30.52	2.9292	50.0	(0,1,-1)
30.52	2.9292	100.0	(1,0,-1)
42.05	2.1490	59.2	(1,0,3)
45.31	2.0013	34.3	(1,2,1)
45.31	2.0013	17.1	(2,1,1)
49.20	1.8521	16.7	(1,0,-3)
49.20	1.8521	8.4	(1,1,4)
49.95	1.8259	11.0	(0,0,4)
52.11	1.7551	39.0	(2,1,-1)
53.53	1.7119	5.7	(0,2,0)
53.53	1.7119	11.5	(2,0,0)
55.62	1.6525	27.6	(2,2,0)
63.52	1.4646	5.9	(0,2,-2)
63.52	1.4646	11.7	(2,0,-2)
65.43	1.4264	12.1	(1,1,-4)
69.10	1.3593	9.3	(2,0,4)
69.71	1.3489	4.1	(1,2,-3)
69.71	1.3489	20.5	(1,-1,4)
72.68	1.3009	9.4	(2,-1,1)
72.68	1.3009	4.7	(3,2,1)
74.46	1.2742	7.8	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.44034

eV/atom

Energy/atom

-3.69477

eV/atom

Energy above Hull

0.0619

eV/atom

Uncorrected Energy

-30.8985

eV/atom

Volume/atom

25.33

Å³

c/a Ratio

1.9138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

Tl · 0.500

Related Tasks

Related computation task IDs (5)

aaadmuvb aaadszhm aaaelmkr aaaeutbx aaafjicl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998912

Reference Citation

The crystal structure and related material properties of TlS were obtained from the Materials Project database (MP-ID: mp-998912, 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_TlS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00266798
_cell_length_b   4.00266850
_cell_length_c   7.66040503
_cell_angle_alpha   74.85534441
_cell_angle_beta   74.85534358
_cell_angle_gamma   60.00000429
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlS
_chemical_formula_sum   'Tl2 S2'
_cell_volume   101.33555868
_cell_formula_units_Z   2
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
  Tl  Tl0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Tl  Tl1  1  0.50000000  0.50000000  0.50000000  1.0
  S  S2  1  0.73510346  0.73510346  0.79468962  1.0
  S  S3  1  0.26489654  0.26489654  0.20531038  1.0

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