Tl2Pt3

Traditional Materials TRA

MP-ID: mp-30853 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Tl2Pt3

MP-ID

mp-30853

Elements

Sites

Density

16.7646

g/cm³

Volume

393.83

Å³

Cell a

5.6924

Cell b

5.6924

Cell c

14.0344

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
12.61	7.0172	17.3	(0,0,0,2)
17.99	4.9297	2.5	(1,0,-1,0)
19.08	4.6511	10.9	(1,0,-1,1)
22.04	4.0338	2.5	(1,0,-1,2)
25.39	3.5086	10.7	(0,0,0,4)
26.26	3.3934	7.4	(1,0,-1,3)
31.29	2.8585	2.2	(1,0,-1,4)
31.43	2.8462	11.9	(2,-1,-1,0)
33.99	2.6375	20.0	(2,-1,-1,2)
36.45	2.4649	21.3	(2,0,-2,0)
36.85	2.4392	4.9	(1,0,-1,5)
37.03	2.4277	25.2	(2,0,-2,1)
38.49	2.3391	49.4	(0,0,0,6)
38.72	2.3256	15.9	(2,0,-2,2)
40.82	2.2104	7.9	(2,-1,-1,4)
41.41	2.1807	100.0	(2,0,-2,3)
41.41	2.1807	50.0	(0,2,-2,3)
44.94	2.0169	10.9	(2,0,-2,4)
44.94	2.0169	5.5	(0,2,-2,4)
49.19	1.8521	4.3	(2,0,-2,5)
49.34	1.8471	1.3	(2,1,-3,1)
50.50	1.8071	5.8	(2,-1,-1,6)
52.89	1.7310	1.4	(3,-1,-2,3)
54.05	1.6967	13.3	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-0.16002

eV/atom

Energy/atom

-52.32437

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.3244

eV/atom

Volume/atom

19.69

Å³

c/a Ratio

2.4655

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.587

Family

Binary Alloy

Matrix Element

Pt · 0.600

Related Tasks

Related computation task IDs (5)

aaadnjlu aaadtexj aaaelgng aaaetmwr aaafrzhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30853

Reference Citation

The crystal structure and related material properties of Tl2Pt3 were obtained from the Materials Project database (MP-ID: mp-30853, 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_Tl2Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69237224
_cell_length_b   5.69237201
_cell_length_c   14.03436100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Pt3
_chemical_formula_sum   'Tl8 Pt12'
_cell_volume   393.83094338
_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
  Tl  Tl0  1  -0.00000000  -0.00000000  0.25000000  1.0
  Tl  Tl1  1  -0.00000000  -0.00000000  0.75000000  1.0
  Tl  Tl2  1  0.33333300  0.66666700  0.25000000  1.0
  Tl  Tl3  1  0.66666700  0.33333300  0.75000000  1.0
  Tl  Tl4  1  0.33333300  0.66666700  0.90734232  1.0
  Tl  Tl5  1  0.33333300  0.66666700  0.59265768  1.0
  Tl  Tl6  1  0.66666700  0.33333300  0.09265768  1.0
  Tl  Tl7  1  0.66666700  0.33333300  0.40734232  1.0
  Pt  Pt8  1  0.16611463  0.33222573  0.08619116  1.0
  Pt  Pt9  1  0.66777427  0.83388990  0.08619116  1.0
  Pt  Pt10  1  0.16611010  0.83388537  0.08619116  1.0
  Pt  Pt11  1  0.66777427  0.83388537  0.41380884  1.0
  Pt  Pt12  1  0.16611010  0.33222573  0.41380884  1.0
  Pt  Pt13  1  0.16611463  0.83388990  0.41380884  1.0
  Pt  Pt14  1  0.83388537  0.66777427  0.91380884  1.0
  Pt  Pt15  1  0.33222573  0.16611010  0.91380884  1.0
  Pt  Pt16  1  0.83388990  0.16611463  0.91380884  1.0
  Pt  Pt17  1  0.33222573  0.16611463  0.58619116  1.0
  Pt  Pt18  1  0.83388990  0.66777427  0.58619116  1.0
  Pt  Pt19  1  0.83388537  0.16611010  0.58619116  1.0

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