Ho3Pa(HgPd2)2

High-Entropy Materials HEA

MP-ID: mp-3249497 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ho3Pa(HgPd2)2

MP-ID

mp-3249497

Elements

Sites

Density

12.0034

g/cm³

Volume

214.80

Å³

Cell a

7.7281

Cell b

7.7281

Cell c

3.5982

α Angle

90.00

β Angle

90.00

γ Angle

91.72

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
11.46	7.7246	3.7	(1,0,0)
16.47	5.3821	2.5	(1,1,0)
23.03	3.8623	1.2	(2,0,0)
24.74	3.5982	1.4	(0,0,1)
25.47	3.4967	7.5	(2,-1,0)
26.10	3.4139	3.6	(2,1,0)
26.10	3.4139	3.6	(1,2,0)
29.59	3.0185	16.3	(1,-1,1)
29.87	2.9913	10.1	(1,1,1)
32.28	2.7729	20.5	(2,-2,0)
33.29	2.6910	15.0	(2,2,0)
34.05	2.6327	100.0	(2,0,1)
35.81	2.5077	87.9	(2,-1,1)
36.27	2.4766	94.7	(2,1,1)
36.45	2.4650	30.0	(3,-1,0)
36.45	2.4650	30.0	(1,-3,0)
37.14	2.4211	53.1	(3,1,0)
41.57	2.1727	5.3	(3,-2,0)
41.92	2.1550	2.9	(2,2,1)
42.79	2.1134	6.8	(3,2,0)
43.21	2.0940	1.3	(3,0,1)
44.56	2.0336	6.9	(3,-1,1)
45.14	2.0087	6.4	(3,1,1)
47.06	1.9312	2.2	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.78287

eV/atom

Energy/atom

-37.39062

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.3906

eV/atom

Volume/atom

21.48

Å³

c/a Ratio

0.4656

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

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 · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

2.2831

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4225

smaller = more stable mixing

VEC

10.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.909

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249497

Reference Citation

The crystal structure and related material properties of Ho3Pa(HgPd2)2 were obtained from the Materials Project database (MP-ID: mp-3249497, 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_Ho3Pa(HgPd2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72807601
_cell_length_b   7.72807566
_cell_length_c   3.59817216
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.71760374
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Pa(HgPd2)2
_chemical_formula_sum   'Ho3 Pa1 Hg2 Pd4'
_cell_volume   214.79764518
_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
  Ho  Ho0  1  0.32234501  0.82234501  0.50000000  1.0
  Ho  Ho1  1  0.17577662  0.32865151  0.50000000  1.0
  Ho  Ho2  1  0.82865151  0.67577662  0.50000000  1.0
  Pa  Pa3  1  0.67085757  0.17085757  0.50000000  1.0
  Hg  Hg4  1  0.00726237  0.99966239  0.00000000  1.0
  Hg  Hg5  1  0.49966239  0.50726237  0.00000000  1.0
  Pd  Pd6  1  0.12044901  0.62044901  0.00000000  1.0
  Pd  Pd7  1  0.86243986  0.36243986  0.00000000  1.0
  Pd  Pd8  1  0.63077438  0.88178128  0.00000000  1.0
  Pd  Pd9  1  0.38178128  0.13077438  0.00000000  1.0

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