Pr2Th(Ga2Ni3)3

High-Entropy Materials HEA

MP-ID: mp-3292540 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Pr2Th(Ga2Ni3)3

MP-ID

mp-3292540

Elements

Sites

Density

8.6983

g/cm³

Volume

278.80

Å³

Cell a

8.8296

Cell b

8.8296

Cell c

4.1294

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
11.57	7.6467	24.3	(1,0,-1,0)
20.11	4.4148	9.8	(2,-1,-1,0)
21.52	4.1294	3.1	(0,0,0,1)
24.50	3.6334	35.2	(1,0,-1,1)
29.62	3.0158	2.6	(2,-1,-1,1)
30.94	2.8902	2.7	(2,-3,1,0)
30.94	2.8902	2.7	(3,-1,-2,0)
31.90	2.8055	100.0	(2,0,-2,1)
35.21	2.5489	53.3	(3,0,-3,0)
38.00	2.3678	45.3	(2,-3,1,1)
38.00	2.3678	90.6	(3,-1,-2,1)
40.88	2.2074	72.0	(4,-2,-2,0)
41.64	2.1690	33.9	(3,-3,0,1)
41.64	2.1690	17.0	(3,0,-3,1)
42.63	2.1208	8.4	(4,-1,-3,0)
43.85	2.0647	61.6	(0,0,0,2)
45.51	1.9933	1.9	(1,0,-1,2)
46.66	1.9467	32.0	(2,2,-4,1)
46.66	1.9467	16.0	(4,-2,-2,1)
47.57	1.9117	13.6	(4,0,-4,0)
48.24	1.8865	10.7	(4,-1,-3,1)
48.69	1.8703	2.4	(2,-1,-1,2)
52.14	1.7543	3.8	(3,2,-5,0)
52.14	1.7543	1.9	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.52774

eV/atom

Energy/atom

-17.68192

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.6819

eV/atom

Volume/atom

15.49

Å³

c/a Ratio

0.4677

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.8478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2606

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292540

Reference Citation

The crystal structure and related material properties of Pr2Th(Ga2Ni3)3 were obtained from the Materials Project database (MP-ID: mp-3292540, 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_Pr2Th(Ga2Ni3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82964034
_cell_length_b   8.82964110
_cell_length_c   4.12934651
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Th(Ga2Ni3)3
_chemical_formula_sum   'Pr2 Th1 Ga6 Ni9'
_cell_volume   278.80337123
_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
  Pr  Pr0  1  0.33333300  0.66666700  0.50000000  1.0
  Pr  Pr1  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th2  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga3  1  0.27653212  1.00000000  0.50000000  1.0
  Ga  Ga4  1  0.00000000  0.27653212  0.50000000  1.0
  Ga  Ga5  1  0.72346788  0.72346788  0.50000000  1.0
  Ga  Ga6  1  0.52698077  0.00000000  0.00000000  1.0
  Ga  Ga7  1  1.00000000  0.52698077  0.00000000  1.0
  Ga  Ga8  1  0.47301923  0.47301923  0.00000000  1.0
  Ni  Ni9  1  0.16715704  0.36905981  0.00000000  1.0
  Ni  Ni10  1  0.63094019  0.79809724  0.00000000  1.0
  Ni  Ni11  1  0.20190276  0.83284296  0.00000000  1.0
  Ni  Ni12  1  0.79809724  0.63094019  0.00000000  1.0
  Ni  Ni13  1  0.83284296  0.20190276  0.00000000  1.0
  Ni  Ni14  1  0.36905981  0.16715704  0.00000000  1.0
  Ni  Ni15  1  0.71766886  0.00000000  0.50000000  1.0
  Ni  Ni16  1  1.00000000  0.71766886  0.50000000  1.0
  Ni  Ni17  1  0.28233114  0.28233114  0.50000000  1.0

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