Ho3Pa(Ni2Hg)2

High-Entropy Materials HEA

MP-ID: mp-3246505 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ho3Pa(Ni2Hg)2

MP-ID

mp-3246505

Elements

Sites

Density

11.8777

g/cm³

Volume

190.38

Å³

Cell a

7.3688

Cell b

7.3688

Cell c

3.5098

α Angle

90.00

β Angle

90.00

γ Angle

92.64

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
12.02	7.3610	3.4	(1,0,0)
17.43	5.0892	6.2	(1,1,0)
26.57	3.3543	18.1	(2,-1,0)
27.59	3.2330	16.9	(2,1,0)
30.50	2.9312	21.9	(1,-1,1)
30.95	2.8893	14.3	(1,1,1)
33.63	2.6646	19.0	(2,-2,0)
35.27	2.5446	13.5	(2,2,0)
35.34	2.5400	100.0	(2,0,1)
37.07	2.4250	56.7	(2,-1,1)
37.83	2.3779	61.5	(2,1,1)
38.12	2.3606	43.4	(3,-1,0)
39.23	2.2963	36.5	(3,1,0)
43.37	2.0864	2.5	(3,-2,0)
43.95	2.0601	2.7	(2,2,1)
45.08	2.0110	1.3	(3,0,1)
45.36	1.9995	3.4	(3,2,0)
46.35	1.9588	2.8	(3,-1,1)
47.31	1.9216	2.9	(3,1,1)
50.57	1.8050	10.6	(4,-1,0)
50.92	1.7935	2.2	(3,-2,1)
51.44	1.7764	1.9	(3,-3,0)
51.76	1.7663	9.1	(4,1,0)
52.12	1.7549	22.7	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.49350

eV/atom

Energy/atom

-32.70975

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7098

eV/atom

Volume/atom

19.04

Å³

c/a Ratio

0.4763

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ni · 0.400

Element Family

3d-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

18.0660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.575%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3250

smaller = more stable mixing

VEC

10.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsnp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246505

Reference Citation

The crystal structure and related material properties of Ho3Pa(Ni2Hg)2 were obtained from the Materials Project database (MP-ID: mp-3246505, 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_Ho3Pa(Ni2Hg)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36882542
_cell_length_b   7.36882562
_cell_length_c   3.50983725
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.63847435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Pa(Ni2Hg)2
_chemical_formula_sum   'Ho3 Pa1 Ni4 Hg2'
_cell_volume   190.38068184
_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  0.32315680  0.82315680  0.50000000  1.0
  Ho  Ho1  1  0.17518968  0.32791831  0.50000000  1.0
  Ho  Ho2  1  0.82791831  0.67518968  0.50000000  1.0
  Pa  Pa3  1  0.67270653  0.17270653  0.50000000  1.0
  Ni  Ni4  1  0.86069519  0.36069519  0.00000000  1.0
  Ni  Ni5  1  0.10856941  0.60856941  0.00000000  1.0
  Ni  Ni6  1  0.39750420  0.12865073  0.00000000  1.0
  Ni  Ni7  1  0.62865073  0.89750420  0.00000000  1.0
  Hg  Hg8  1  0.49678452  0.50882264  0.00000000  1.0
  Hg  Hg9  1  0.00882264  0.99678452  0.00000000  1.0

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