TlHPd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068746 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

TlHPd3

MP-ID

mp-1068746

Elements

Sites

Density

12.6596

g/cm³

Volume

68.82

Å³

Cell a

4.0980

Cell b

4.0980

Cell c

4.0980

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
21.69	4.0980	8.5	(1,0,0)
30.86	2.8977	8.1	(1,1,0)
38.03	2.3660	100.0	(1,1,1)
44.20	2.0490	49.5	(2,0,0)
49.75	1.8327	4.4	(2,1,0)
54.88	1.6730	3.5	(2,1,1)
64.29	1.4489	32.1	(2,2,0)
68.72	1.3660	2.2	(2,2,1)
73.01	1.2959	1.5	(3,1,0)
77.21	1.2356	37.6	(3,1,1)
81.34	1.1830	11.0	(2,2,2)
85.42	1.1366	1.1	(3,2,0)
89.48	1.0952	2.0	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.27470

eV/atom

Energy/atom

-25.37785

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3779

eV/atom

Volume/atom

13.76

Å³

c/a Ratio

1.0000

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

Pd · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.3940

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.064%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2320

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.886

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.600

Related Tasks

Related computation task IDs (5)

aaacivbl aaadswkm aaaegqsv aaaeuryl aaafjiec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068746

Reference Citation

The crystal structure and related material properties of TlHPd3 were obtained from the Materials Project database (MP-ID: mp-1068746, 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_TlHPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09795544
_cell_length_b   4.09795544
_cell_length_c   4.09795544
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHPd3
_chemical_formula_sum   'Tl1 H1 Pd3'
_cell_volume   68.81794425
_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  -0.00000000  0.00000000  0.00000000  1.0
  H  H1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.50000000  1.0

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