LaTlPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30754 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LaTlPd

MP-ID

mp-30754

Elements

Sites

Density

10.1110

g/cm³

Volume

221.57

Å³

Cell a

8.0062

Cell b

8.0062

Cell c

3.9914

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

Yes

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
12.77	6.9336	6.0	(1,0,-1,0)
22.21	4.0031	5.8	(2,-1,-1,0)
22.27	3.9914	7.0	(0,0,0,1)
31.66	2.8265	100.0	(2,-1,-1,1)
34.22	2.6206	58.6	(3,-1,-2,0)
34.26	2.6174	70.8	(2,0,-2,1)
38.97	2.3112	35.5	(3,0,-3,0)
41.21	2.1907	32.5	(3,-1,-2,1)
45.34	2.0001	2.7	(3,0,-3,1)
45.45	1.9957	22.3	(0,0,0,2)
47.27	1.9230	8.2	(4,-1,-3,0)
51.05	1.7892	3.8	(4,-2,-2,1)
51.14	1.7861	1.5	(2,-1,-1,2)
52.81	1.7334	7.0	(4,0,-4,0)
52.85	1.7324	10.0	(4,-1,-3,1)
57.98	1.5907	5.7	(5,-2,-3,0)
58.01	1.5899	2.3	(0,4,-4,1)
58.01	1.5899	4.6	(4,0,-4,1)
58.10	1.5877	26.1	(3,-1,-2,2)
61.26	1.5130	1.5	(1,4,-5,0)
61.26	1.5130	3.1	(5,-1,-4,0)
61.38	1.5105	18.6	(3,0,-3,2)
62.90	1.4777	34.7	(5,-2,-3,1)
66.04	1.4148	4.7	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.68403

eV/atom

Energy/atom

-4.84648

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.0529

eV/atom

Volume/atom

24.62

Å³

c/a Ratio

0.4985

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

La · 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

0.2424

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.195%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4493

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.187

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadmygj aaadsnqx aaaemhzu aaaetxql aaafcpmj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30754

Reference Citation

The crystal structure and related material properties of LaTlPd were obtained from the Materials Project database (MP-ID: mp-30754, 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_LaTlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00618353
_cell_length_b   8.00618394
_cell_length_c   3.99141039
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlPd
_chemical_formula_sum   'La3 Tl3 Pd3'
_cell_volume   221.56855628
_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
  La  La0  1  0.59367296  0.00000000  0.50000000  1.0
  La  La1  1  0.40632704  0.40632704  0.50000000  1.0
  La  La2  1  1.00000000  0.59367296  0.50000000  1.0
  Tl  Tl3  1  0.25910411  0.00000000  0.00000000  1.0
  Tl  Tl4  1  0.74089589  0.74089589  -0.00000000  1.0
  Tl  Tl5  1  1.00000000  0.25910411  -0.00000000  1.0
  Pd  Pd6  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd8  1  -0.00000000  0.00000000  0.50000000  1.0

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