HoTh5(GaPd)6

High-Entropy Materials HEA

MP-ID: mp-3294674 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HoTh5(GaPd)6

MP-ID

mp-3294674

Elements

Sites

Density

10.5400

g/cm³

Volume

375.27

Å³

Cell a

7.2813

Cell b

7.2934

Cell c

8.1644

α Angle

90.00

β Angle

90.00

γ Angle

120.06

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
14.03	6.3128	2.6	(1,-1,0)
14.03	6.3127	2.6	(0,1,0)
14.05	6.3022	9.7	(1,0,0)
21.77	4.0822	32.0	(0,0,2)
24.41	3.6467	16.7	(1,-2,0)
24.45	3.6407	19.3	(2,-1,0)
24.45	3.6406	19.3	(1,1,0)
26.01	3.4262	1.6	(1,0,2)
26.77	3.3297	1.2	(1,-2,1)
28.27	3.1564	22.5	(2,-2,0)
28.27	3.1563	22.5	(0,2,0)
28.32	3.1511	21.3	(2,0,0)
32.93	2.7196	100.0	(1,-2,2)
32.97	2.7171	94.2	(2,-1,2)
32.97	2.7170	94.2	(1,1,2)
35.97	2.4970	99.8	(2,-2,2)
35.97	2.4970	99.8	(0,2,2)
36.01	2.4944	97.2	(2,0,2)
37.68	2.3872	17.7	(2,-3,0)
37.68	2.3871	17.7	(1,-3,0)
37.73	2.3843	19.2	(3,-2,0)
37.73	2.3843	19.2	(1,2,0)
37.76	2.3826	21.3	(3,-1,0)
37.76	2.3826	21.3	(2,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.87511

eV/atom

Energy/atom

-34.57939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5794

eV/atom

Volume/atom

20.85

Å³

c/a Ratio

1.1213

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0164

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

1.3003

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.561%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3738

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.132

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294674

Reference Citation

The crystal structure and related material properties of HoTh5(GaPd)6 were obtained from the Materials Project database (MP-ID: mp-3294674, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HoTh5(GaPd)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28131314
_cell_length_b   7.29341063
_cell_length_c   8.16436097
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.05648861
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTh5(GaPd)6
_chemical_formula_sum   'Ho1 Th5 Ga6 Pd6'
_cell_volume   375.27161348
_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  0.00000526  0.40587866  0.25000000  1.0
  Th  Th1  1  0.58405120  0.57965571  0.25000000  1.0
  Th  Th2  1  0.99996895  0.41827968  0.75000000  1.0
  Th  Th3  1  0.41594382  0.99559906  0.25000000  1.0
  Th  Th4  1  0.41655385  0.00408855  0.75000000  1.0
  Th  Th5  1  0.58344060  0.58751011  0.75000000  1.0
  Ga  Ga6  1  0.23619615  0.24013415  0.49730076  1.0
  Ga  Ga7  1  0.76380978  0.00392931  0.49727851  1.0
  Ga  Ga8  1  0.00000089  0.75805910  0.49665738  1.0
  Ga  Ga9  1  0.76380978  0.00392931  0.00272149  1.0
  Ga  Ga10  1  0.23619615  0.24013415  0.00269924  1.0
  Ga  Ga11  1  0.00000089  0.75805910  0.00334262  1.0
  Pd  Pd12  1  0.33291159  0.66746991  0.49802423  1.0
  Pd  Pd13  1  0.99999880  0.00207997  0.75000000  1.0
  Pd  Pd14  1  0.99999313  0.99856152  0.25000000  1.0
  Pd  Pd15  1  0.33291159  0.66746991  0.00197577  1.0
  Pd  Pd16  1  0.66710577  0.33458190  0.49808285  1.0
  Pd  Pd17  1  0.66710577  0.33458190  0.00191715  1.0

Get direct link