LaHgPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079780 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LaHgPd

MP-ID

mp-1079780

Elements

Sites

Density

10.3477

g/cm³

Volume

214.67

Å³

Cell a

7.8381

Cell b

7.8381

Cell c

4.0349

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
13.04	6.7880	9.1	(1,0,-1,0)
22.03	4.0349	10.4	(0,0,0,1)
22.69	3.9191	2.4	(1,-2,1,0)
22.69	3.9191	4.8	(2,-1,-1,0)
31.83	2.8112	50.0	(1,-2,1,1)
31.83	2.8112	100.0	(2,-1,-1,1)
34.53	2.5973	63.9	(2,-2,0,1)
34.53	2.5973	31.9	(2,0,-2,1)
34.97	2.5656	26.5	(2,-3,1,0)
34.97	2.5656	39.7	(3,-1,-2,0)
34.97	2.5656	13.2	(2,1,-3,0)
39.84	2.2627	17.6	(3,-3,0,0)
39.84	2.2627	17.6	(0,3,-3,0)
39.84	2.2627	17.6	(3,0,-3,0)
41.72	2.1650	16.1	(2,-3,1,1)
41.72	2.1650	32.1	(3,-1,-2,1)
44.93	2.0174	33.8	(0,0,0,2)
45.99	1.9735	1.9	(3,-3,0,1)
48.35	1.8827	3.5	(3,-4,1,0)
48.35	1.8827	3.5	(4,-3,-1,0)
48.35	1.8827	3.5	(4,-1,-3,0)
50.91	1.7937	1.4	(2,-1,-1,2)
51.87	1.7627	2.0	(2,-4,2,1)
51.87	1.7627	2.0	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.71963

eV/atom

Energy/atom

-4.19482

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.8043

eV/atom

Volume/atom

23.85

Å³

c/a Ratio

0.5148

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

0.1990

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.349%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4784

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.797

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)

aaadnbwk aaadsmbq aaaemusl aaaeubuk aaafxdar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079780

Reference Citation

The crystal structure and related material properties of LaHgPd were obtained from the Materials Project database (MP-ID: mp-1079780, 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_LaHgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83811301
_cell_length_b   7.83811497
_cell_length_c   4.03485132
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHgPd
_chemical_formula_sum   'La3 Hg3 Pd3'
_cell_volume   214.67489261
_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  0.40055887  0.40055887  0.50000000  1.0
  La  La1  1  0.59944113  -0.00000000  0.50000000  1.0
  La  La2  1  -0.00000000  0.59944113  0.50000000  1.0
  Hg  Hg3  1  0.74061807  0.74061807  0.00000000  1.0
  Hg  Hg4  1  0.25938193  -0.00000000  0.00000000  1.0
  Hg  Hg5  1  -0.00000000  0.25938193  -0.00000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  -0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd8  1  -0.00000000  -0.00000000  0.50000000  1.0

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