TlPt2S3

Elasticity Data ELA

MP-ID: mp-9272 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

TlPt2S3

MP-ID

mp-9272

Elements

Sites

Density

8.5298

g/cm³

Volume

268.94

Å³

Cell a

7.1438

Cell b

7.1438

Cell c

6.0852

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.32	6.1867	10.5	(1,0,-1,0)
14.56	6.0852	39.3	(0,0,0,1)
20.47	4.3383	19.2	(1,0,-1,1)
24.93	3.5719	11.4	(2,-1,-1,0)
28.86	3.0933	5.3	(2,-2,0,0)
28.86	3.0933	10.5	(2,0,-2,0)
28.99	3.0804	13.4	(2,-1,-1,1)
29.35	3.0426	8.6	(0,0,0,2)
32.47	2.7575	100.0	(2,0,-2,1)
32.80	2.7303	15.7	(1,0,-1,2)
38.50	2.3383	1.7	(3,-1,-2,0)
41.37	2.1827	7.2	(3,-1,-2,1)
41.64	2.1692	42.2	(2,0,-2,2)
43.90	2.0622	1.8	(3,0,-3,0)
44.68	2.0284	6.0	(0,0,0,3)
46.50	1.9531	3.7	(3,0,-3,1)
47.15	1.9275	3.8	(1,0,-1,3)
49.14	1.8541	9.9	(3,-1,-2,2)
51.15	1.7859	18.6	(4,-2,-2,0)
51.15	1.7859	9.3	(2,2,-4,0)
51.83	1.7638	3.5	(2,-1,-1,3)
53.47	1.7137	5.5	(4,-2,-2,1)
53.47	1.7137	2.7	(2,2,-4,1)
54.06	1.6962	13.6	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.69170

eV/atom

Energy/atom

-5.17936

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5847

eV/atom

Volume/atom

22.41

Å³

c/a Ratio

0.8518

Electronic Properties

Metallic

Non-metal

Band Gap

1.026

Direct Gap

Yes

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

K_VRH

27.301

GPa

G_VRH

15.986

GPa

Young's Modulus E

40.126

GPa

Poisson Ratio ν

0.255

Pugh Ratio K/G

1.708

Vickers Hardness Est.

2.411

GPa

Ductility

Ductile

Anisotropy

4.986

Lame λ

16.644

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.9860

Homogeneous Poisson ν

0.2550

Debye Temperature

160.5

Sound Velocity

1,520.7

m/s

Homogeneity

0.2550

Related Tasks

Related computation task IDs (6)

aaadjsdc aaadmzbf aaaelmvt aaaetwsx aaaezkfr aaafsdlm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9272

Reference Citation

The crystal structure and related material properties of TlPt2S3 were obtained from the Materials Project database (MP-ID: mp-9272, 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_TlPt2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14374897
_cell_length_b   7.14374897
_cell_length_c   6.08520538
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000470
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPt2S3
_chemical_formula_sum   'Tl2 Pt4 S6'
_cell_volume   268.94174703
_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  0.66666700  0.33333300  0.62634094  1.0
  Tl  Tl1  1  0.33333300  0.66666700  0.37365906  1.0
  Pt  Pt2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.50000000  -0.00000000  1.0
  Pt  Pt4  1  0.50000000  -0.00000000  -0.00000000  1.0
  Pt  Pt5  1  0.50000000  0.50000000  -0.00000000  1.0
  S  S6  1  0.83015156  0.16984844  0.19169458  1.0
  S  S7  1  0.83015156  0.66030311  0.19169458  1.0
  S  S8  1  0.33969689  0.16984844  0.19169458  1.0
  S  S9  1  0.66030311  0.83015156  0.80830542  1.0
  S  S10  1  0.16984844  0.83015156  0.80830542  1.0
  S  S11  1  0.16984844  0.33969689  0.80830542  1.0

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