TlSiPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025329 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

TlSiPt5

MP-ID

mp-1025329

Elements

Sites

Density

17.5843

g/cm³

Volume

114.06

Å³

Cell a

3.9724

Cell b

3.9724

Cell c

7.2285

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 23)

2θ	d (Å)	I	hkl
12.24	7.2285	5.4	(0,0,1)
24.63	3.6143	3.1	(0,0,2)
31.86	2.8089	10.9	(1,1,0)
34.25	2.6182	55.4	(1,1,1)
37.32	2.4095	29.7	(0,0,3)
40.68	2.2179	100.0	(1,1,2)
45.68	1.9862	47.9	(2,0,0)
49.86	1.8288	3.9	(1,1,3)
50.50	1.8071	5.0	(0,0,4)
52.58	1.7407	1.7	(2,0,2)
60.40	1.5326	29.9	(2,0,3)
60.96	1.5198	1.3	(1,1,4)
66.59	1.4045	15.8	(2,2,0)
70.44	1.3367	7.4	(2,0,4)
73.70	1.2854	21.5	(1,1,5)
75.72	1.2562	1.9	(3,1,0)
77.06	1.2376	11.1	(3,1,1)
78.89	1.2134	14.0	(2,2,3)
79.57	1.2048	1.7	(0,0,6)
81.04	1.1866	27.9	(3,1,2)
82.53	1.1689	2.0	(2,0,5)
87.59	1.1139	1.6	(3,1,3)
88.09	1.1089	4.3	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.38640

eV/atom

Energy/atom

-46.01378

eV/atom

Energy above Hull

0.0047

eV/atom

Uncorrected Energy

-46.0138

eV/atom

Volume/atom

16.29

Å³

c/a Ratio

1.8197

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

K_VRH

186.651

GPa

G_VRH

54.754

GPa

Young's Modulus E

149.631

GPa

Poisson Ratio ν

0.366

Pugh Ratio K/G

3.409

Vickers Hardness Est.

1.953

GPa

Ductility

Brittle

Anisotropy

0.864

Lame λ

150.148

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.1595

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2465

smaller = more stable mixing

VEC

8.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.170

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.613

Family

Interstitial Alloy

Matrix Element

Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8640

Homogeneous Poisson ν

0.3660

Debye Temperature

233.4

Sound Velocity

1,988.4

m/s

Homogeneity

0.3660

Related Tasks

Related computation task IDs (5)

aaadmokv aaadsqqv aaaelngv aaaeutez aaafcari

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025329

Reference Citation

The crystal structure and related material properties of TlSiPt5 were obtained from the Materials Project database (MP-ID: mp-1025329, 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_TlSiPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97237954
_cell_length_b   3.97237954
_cell_length_c   7.22853874
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSiPt5
_chemical_formula_sum   'Tl1 Si1 Pt5'
_cell_volume   114.06488990
_cell_formula_units_Z   1
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  0.50000000  0.00000000  1.0
  Si  Si1  1  0.00000000  -0.00000000  0.50000000  1.0
  Pt  Pt2  1  -0.00000000  0.50000000  0.30174459  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.69825541  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.30174459  1.0
  Pt  Pt5  1  0.50000000  -0.00000000  0.69825541  1.0
  Pt  Pt6  1  0.00000000  -0.00000000  0.00000000  1.0

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