TlPt

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11553 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TlPt

MP-ID

mp-11553

Elements

Sites

Density

13.0627

g/cm³

Volume

152.34

Å³

Cell a

6.7580

Cell b

6.7580

Cell c

3.8517

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
15.14	5.8526	20.3	(1,0,-1,0)
23.09	3.8517	10.7	(0,0,0,1)
26.38	3.3790	19.7	(2,-1,-1,0)
27.73	3.2175	8.4	(1,0,-1,1)
30.55	2.9263	34.6	(2,0,-2,0)
35.34	2.5401	20.2	(2,-1,-1,1)
38.64	2.3301	100.0	(2,0,-2,1)
40.79	2.2121	3.6	(3,-1,-2,0)
46.55	1.9509	4.3	(3,0,-3,0)
47.19	1.9259	13.6	(0,0,0,2)
47.39	1.9182	3.9	(3,-1,-2,1)
49.85	1.8294	2.0	(1,0,-1,2)
52.59	1.7404	6.6	(3,0,-3,1)
54.30	1.6895	18.1	(4,-2,-2,0)
54.30	1.6895	9.0	(2,2,-4,0)
54.87	1.6732	5.4	(2,-1,-1,2)
56.71	1.6232	1.4	(4,-1,-3,0)
57.27	1.6087	12.1	(2,0,-2,2)
59.77	1.5472	3.3	(4,-2,-2,1)
59.77	1.5472	1.6	(2,2,-4,1)
62.05	1.4958	1.2	(4,-1,-3,1)
63.59	1.4632	4.4	(4,0,-4,0)
64.11	1.4525	1.9	(3,-1,-2,2)
68.46	1.3705	2.8	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

0.46247

eV/atom

Energy/atom

-51.87104

eV/atom

Energy above Hull

0.6024

eV/atom

Uncorrected Energy

-3.7009

eV/atom

Volume/atom

25.39

Å³

c/a Ratio

0.5700

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

62.299

GPa

G_VRH

7.605

GPa

Young's Modulus E

21.923

GPa

Poisson Ratio ν

0.441

Pugh Ratio K/G

8.192

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

303.440

Lame λ

57.229

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Binary Alloy

Matrix Element

Tl · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

303.4400

Homogeneous Poisson ν

0.4410

Debye Temperature

88.0

Sound Velocity

868.5

m/s

Homogeneity

0.4410

Related Tasks

Related computation task IDs (5)

aaadmlbo aaadspgq aaadxhcj aaaeusmr aaafjjwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11553

Reference Citation

The crystal structure and related material properties of TlPt were obtained from the Materials Project database (MP-ID: mp-11553, 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_TlPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75800028
_cell_length_b   6.75800028
_cell_length_c   3.85170800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPt
_chemical_formula_sum   'Tl3 Pt3'
_cell_volume   152.34225718
_cell_formula_units_Z   3
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  0.50000000  0.00000000  0.00000000  1.0
  Tl  Tl1  1  0.50000000  0.50000000  0.00000000  1.0
  Tl  Tl2  1  0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt4  1  0.33333300  0.66666700  0.50000000  1.0
  Pt  Pt5  1  0.66666700  0.33333300  0.50000000  1.0

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