TlPPt5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025383 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

TlPPt5

MP-ID

mp-1025383

Elements

Sites

Density

17.7809

g/cm³

Volume

113.07

Å³

Cell a

3.9757

Cell b

3.9757

Cell c

7.1538

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

Yes

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
12.37	7.1538	4.7	(0,0,1)
24.89	3.5769	2.8	(0,0,2)
31.83	2.8112	11.0	(1,1,0)
34.27	2.6165	57.2	(1,1,1)
37.72	2.3846	29.9	(0,0,3)
40.83	2.2103	100.0	(1,1,2)
45.64	1.9878	49.2	(2,0,0)
50.17	1.8185	4.2	(1,1,3)
51.07	1.7885	4.6	(0,0,4)
52.68	1.7376	1.5	(2,0,2)
60.65	1.5269	30.7	(2,0,3)
61.45	1.5090	1.7	(1,1,4)
66.52	1.4056	16.2	(2,2,0)
70.88	1.3296	6.9	(2,0,4)
74.40	1.2751	21.2	(1,1,5)
75.64	1.2572	1.9	(3,1,0)
77.01	1.2382	11.5	(3,1,1)
79.08	1.2109	14.5	(2,2,3)
80.57	1.1923	1.9	(0,0,6)
81.08	1.1861	28.2	(3,1,2)
83.19	1.1612	2.0	(2,0,5)
87.77	1.1121	1.8	(3,1,3)
88.47	1.1051	4.1	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.28669

eV/atom

Energy/atom

-45.94669

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.9467

eV/atom

Volume/atom

16.15

Å³

c/a Ratio

1.7994

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 · 0.714

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

8.1086

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2278

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.295

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Interstitial Alloy

Matrix Element

Pt · 0.714

Related Tasks

Related computation task IDs (5)

aaadmjxz aaadsame aaaemtep aaaeusxh aaafwxgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025383

Reference Citation

The crystal structure and related material properties of TlPPt5 were obtained from the Materials Project database (MP-ID: mp-1025383, 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_TlPPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97568049
_cell_length_b   3.97568049
_cell_length_c   7.15379338
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPPt5
_chemical_formula_sum   'Tl1 P1 Pt5'
_cell_volume   113.07311111
_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
  P  P1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pt  Pt2  1  -0.00000000  0.50000000  0.30298208  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.69701792  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.30298208  1.0
  Pt  Pt5  1  0.50000000  -0.00000000  0.69701792  1.0
  Pt  Pt6  1  -0.00000000  -0.00000000  -0.00000000  1.0

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