HoGa2Pd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982511 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HoGa2Pd

MP-ID

mp-982511

Elements

Sites

Density

9.4337

g/cm³

Volume

144.62

Å³

Cell a

5.4883

Cell b

5.4883

Cell c

6.5453

α Angle

90.00

β Angle

90.00

γ Angle

47.18

Space Group

Cmcm

Point Group

mmm

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
17.63	5.0295	1.1	(1,1,0)
22.08	4.0259	12.1	(1,0,0)
22.29	3.9881	2.8	(1,1,1)
27.25	3.2727	19.3	(0,0,2)
35.35	2.5395	99.6	(1,0,2)
35.70	2.5148	16.7	(2,2,0)
36.40	2.4685	100.0	(2,1,1)
38.34	2.3475	34.8	(2,2,1)
41.09	2.1965	45.6	(1,-1,0)
43.80	2.0667	29.6	(2,1,2)
45.31	2.0016	17.3	(1,1,3)
45.49	1.9941	1.0	(2,2,2)
47.39	1.9182	7.8	(1,0,3)
50.01	1.8238	7.4	(1,-1,2)
54.34	1.6883	9.6	(2,1,3)
54.75	1.6765	1.6	(3,3,0)
55.55	1.6543	9.2	(3,1,0)
55.78	1.6480	10.7	(2,2,3)
56.22	1.6363	9.4	(0,0,4)
56.68	1.6241	1.5	(3,3,1)
57.46	1.6039	21.3	(3,1,1)
57.74	1.5967	5.4	(3,2,2)
61.14	1.5159	7.4	(1,0,4)
62.22	1.4921	3.1	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.79739

eV/atom

Energy/atom

-4.75582

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5421

eV/atom

Volume/atom

18.08

Å³

c/a Ratio

1.1926

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

K_VRH

97.878

GPa

G_VRH

48.755

GPa

Young's Modulus E

125.437

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.008

Vickers Hardness Est.

5.598

GPa

Ductility

Brittle

Anisotropy

0.588

Lame λ

65.375

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.7192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3462

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.523

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5880

Homogeneous Poisson ν

0.2860

Debye Temperature

341.1

Sound Velocity

2,535.0

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (5)

aaadmilu aaaelyyi aaaeupvx aaafadpy aaafikdn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982511

Reference Citation

The crystal structure and related material properties of HoGa2Pd were obtained from the Materials Project database (MP-ID: mp-982511, 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_HoGa2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48825473
_cell_length_b   5.48825473
_cell_length_c   6.54531146
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   47.18429333
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoGa2Pd
_chemical_formula_sum   'Ho2 Ga4 Pd2'
_cell_volume   144.61880141
_cell_formula_units_Z   2
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  0.41176965  0.41176965  0.25000000  1.0
  Ho  Ho1  1  0.58822935  0.58822935  0.75000000  1.0
  Ga  Ga2  1  0.12721014  0.12721014  0.05440001  1.0
  Ga  Ga3  1  0.87278886  0.87278886  0.55440101  1.0
  Ga  Ga4  1  0.87278886  0.87278886  0.94559999  1.0
  Ga  Ga5  1  0.12721014  0.12721014  0.44559899  1.0
  Pd  Pd6  1  0.70136355  0.70136355  0.25000000  1.0
  Pd  Pd7  1  0.29863645  0.29863645  0.75000000  1.0

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