PrTlPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669914 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrTlPd

MP-ID

mp-669914

Elements

Sites

Density

9.4005

g/cm³

Volume

239.37

Å³

Cell a

9.2339

Cell b

9.2339

Cell c

3.2417

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
19.22	4.6170	12.7	(2,-1,-1,0)
27.51	3.2417	34.8	(0,0,0,1)
29.55	3.0225	28.4	(3,-1,-2,0)
29.74	3.0043	12.1	(1,0,-1,1)
33.62	2.6656	100.0	(3,0,-3,0)
33.79	2.6531	54.1	(2,-1,-1,1)
35.65	2.5181	6.8	(2,0,-2,1)
40.68	2.2179	9.9	(4,-1,-3,0)
40.82	2.2107	26.5	(3,-1,-2,1)
43.98	2.0589	37.6	(3,0,-3,1)
45.36	1.9992	1.7	(4,0,-4,0)
48.41	1.8804	14.0	(4,-2,-2,1)
49.70	1.8346	5.2	(5,-2,-3,0)
49.82	1.8305	16.9	(4,-1,-3,1)
52.43	1.7450	1.2	(5,-1,-4,0)
53.88	1.7016	7.6	(4,0,-4,1)
56.80	1.6209	10.1	(0,0,0,2)
57.74	1.5966	9.3	(5,-2,-3,1)
60.12	1.5390	9.9	(6,-3,-3,0)
60.23	1.5366	11.1	(5,-1,-4,1)
60.54	1.5294	1.4	(2,-1,-1,2)
61.34	1.5113	9.6	(6,-2,-4,0)
64.93	1.4363	8.1	(6,-1,-5,0)
65.03	1.4343	3.0	(5,0,-5,1)

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Energy Properties

Formation Energy/atom

-0.06610

eV/atom

Energy/atom

-4.18171

eV/atom

Energy above Hull

0.5136

eV/atom

Uncorrected Energy

-4.1817

eV/atom

Volume/atom

26.60

Å³

c/a Ratio

0.3511

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.7253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4373

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.376

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.190

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadcmrw aaadnaxg aaadsxcj aaaeubkq aaafwyzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669914

Reference Citation

The crystal structure and related material properties of PrTlPd were obtained from the Materials Project database (MP-ID: mp-669914, 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_PrTlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23389196
_cell_length_b   9.23389196
_cell_length_c   3.24174100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTlPd
_chemical_formula_sum   'Pr3 Tl3 Pd3'
_cell_volume   239.37485284
_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
  Pr  Pr0  1  0.00000000  0.62258600  0.50000000  1.0
  Pr  Pr1  1  0.62258600  0.00000000  0.50000000  1.0
  Pr  Pr2  1  0.37741400  0.37741400  0.50000000  1.0
  Tl  Tl3  1  0.00000000  0.29543700  0.50000000  1.0
  Tl  Tl4  1  0.29543700  0.00000000  0.50000000  1.0
  Tl  Tl5  1  0.70456300  0.70456300  0.50000000  1.0
  Pd  Pd6  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd8  1  0.33333300  0.66666700  0.00000000  1.0

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