PrGa2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025536 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

PrGa2Ni

MP-ID

mp-1025536

Elements

Sites

Density

7.3558

g/cm³

Volume

153.08

Å³

Cell a

4.1831

Cell b

4.1951

Cell c

8.9717

α Angle

103.52

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

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
10.14	8.7231	3.4	(0,0,1)
20.36	4.3615	1.7	(0,0,2)
26.19	3.4022	13.9	(0,1,1)
29.59	3.0190	29.6	(1,0,2)
30.61	2.9203	20.3	(1,1,0)
30.75	2.9077	5.2	(0,0,3)
33.40	2.6826	3.9	(0,1,2)
33.96	2.6395	100.0	(1,1,1)
37.68	2.3875	14.2	(1,0,3)
39.92	2.2582	3.7	(1,1,2)
39.92	2.2582	3.7	(1,1,-3)
41.40	2.1808	1.5	(0,0,4)
42.17	2.1427	37.7	(0,1,3)
43.13	2.0976	28.5	(0,2,-1)
43.26	2.0915	28.3	(2,0,0)
46.99	1.9338	12.2	(1,0,4)
47.69	1.9071	3.0	(1,1,3)
51.27	1.7818	4.4	(2,1,1)
53.17	1.7226	11.5	(1,2,1)
53.90	1.7011	2.2	(0,2,2)
54.01	1.6979	2.2	(2,0,3)
55.73	1.6495	1.8	(2,1,2)
56.76	1.6220	2.6	(1,1,4)
57.21	1.6102	5.9	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.61864

eV/atom

Energy/atom

-4.77659

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7403

eV/atom

Volume/atom

19.13

Å³

c/a Ratio

2.1448

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

Elastic data not available

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

0.7654

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3116

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.000

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

Related Tasks

Related computation task IDs (5)

aaadmorv aaaemtyn aaaeulqo aaafabus aaafsclz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025536

Reference Citation

The crystal structure and related material properties of PrGa2Ni were obtained from the Materials Project database (MP-ID: mp-1025536, 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_PrGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18308333
_cell_length_b   4.19510206
_cell_length_c   8.97169882
_cell_angle_alpha   103.52068296
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrGa2Ni
_chemical_formula_sum   'Pr2 Ga4 Ni2'
_cell_volume   153.07616758
_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
  Pr  Pr0  1  0.50000000  0.35818952  0.71637803  1.0
  Pr  Pr1  1  0.50000000  0.64181048  0.28362197  1.0
  Ga  Ga2  1  0.00000000  0.20926539  0.41852978  1.0
  Ga  Ga3  1  0.00000000  0.79073461  0.58147022  1.0
  Ga  Ga4  1  0.50000000  -0.00000000  -0.00000000  1.0
  Ga  Ga5  1  0.00000000  0.50000000  -0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.07192165  0.14384431  1.0
  Ni  Ni7  1  0.00000000  0.92807835  0.85615569  1.0

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