Pr2Ga3Ni3Ge2

High-Entropy Materials HEA

MP-ID: mp-3296432 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Pr2Ga3Ni3Ge2

MP-ID

mp-3296432

Elements

Sites

Density

7.7930

g/cm³

Volume

346.19

Å³

Cell a

5.8692

Cell b

8.2776

Cell c

8.2776

α Angle

73.83

β Angle

69.24

γ Angle

69.24

Space Group

Ibam

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
23.12	3.8472	9.0	(1,0,-1)
30.13	2.9660	13.6	(0,2,2)
30.46	2.9346	15.1	(2,1,1)
32.71	2.7376	1.4	(1,-2,0)
32.71	2.7376	1.4	(1,1,3)
34.56	2.5952	52.7	(1,-2,1)
34.56	2.5952	52.7	(1,0,3)
35.08	2.5581	3.8	(1,-1,-2)
35.23	2.5472	45.5	(0,3,1)
35.23	2.5472	45.5	(0,1,3)
35.33	2.5403	1.1	(0,3,0)
35.52	2.5272	92.3	(2,2,0)
36.13	2.4859	11.7	(0,2,-2)
39.29	2.2931	2.4	(2,0,-1)
40.12	2.2476	4.2	(1,2,-2)
43.38	2.0861	100.0	(2,-1,-1)
45.80	1.9811	1.9	(1,-3,1)
45.80	1.9811	1.9	(1,0,4)
47.74	1.9052	3.3	(0,4,0)
47.74	1.9052	3.3	(0,0,4)
47.96	1.8968	7.2	(2,3,-1)
49.50	1.8414	2.1	(1,-2,-3)
49.94	1.8263	1.3	(3,1,0)
50.86	1.7952	43.8	(1,2,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.68703

eV/atom

Energy/atom

-16.36956

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3696

eV/atom

Volume/atom

17.31

Å³

c/a Ratio

1.4104

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Ga · 0.300

Element Family

PostTransition-Noble

Solute Fraction

0.700

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3662

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3582

J/mol·K

Ω Parameter

1.1711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3148

smaller = more stable mixing

VEC

5.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.602

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfojw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296432

Reference Citation

The crystal structure and related material properties of Pr2Ga3Ni3Ge2 were obtained from the Materials Project database (MP-ID: mp-3296432, 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_Pr2Ga3Ni3Ge2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86914631
_cell_length_b   8.27757970
_cell_length_c   8.27757868
_cell_angle_alpha   73.82986179
_cell_angle_beta   69.23592575
_cell_angle_gamma   69.23593116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Ga3Ni3Ge2
_chemical_formula_sum   'Pr4 Ga6 Ni6 Ge4'
_cell_volume   346.18908966
_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  0.86924202  0.87325139  0.38826456  1.0
  Pr  Pr1  1  0.13075798  0.12674861  0.61173544  1.0
  Pr  Pr2  1  0.36924202  0.38826456  0.87325139  1.0
  Pr  Pr3  1  0.63075798  0.61173544  0.12674861  1.0
  Ga  Ga4  1  0.25000000  0.50000000  0.50000000  1.0
  Ga  Ga5  1  0.75000000  0.50000000  0.50000000  1.0
  Ga  Ga6  1  0.00808994  0.24191006  0.24191006  1.0
  Ga  Ga7  1  0.49191006  0.75808994  0.75808994  1.0
  Ga  Ga8  1  0.99191006  0.75808994  0.75808994  1.0
  Ga  Ga9  1  0.50808994  0.24191006  0.24191006  1.0
  Ni  Ni10  1  0.25000000  0.00000000  0.00000000  1.0
  Ni  Ni11  1  0.75000000  0.00000000  0.00000000  1.0
  Ni  Ni12  1  0.63051222  0.25190226  0.48707430  1.0
  Ni  Ni13  1  0.36948778  0.74809774  0.51292570  1.0
  Ni  Ni14  1  0.13051222  0.48707430  0.25190226  1.0
  Ni  Ni15  1  0.86948778  0.51292570  0.74809774  1.0
  Ge  Ge16  1  0.60608560  0.04153782  0.74628898  1.0
  Ge  Ge17  1  0.39391440  0.95846218  0.25371102  1.0
  Ge  Ge18  1  0.10608560  0.74628898  0.04153782  1.0
  Ge  Ge19  1  0.89391440  0.25371102  0.95846218  1.0

Get direct link