Ca2PrGa8Ag3

High-Entropy Materials HEA

MP-ID: mp-3292044 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ca2PrGa8Ag3

MP-ID

mp-3292044

Elements

Sites

Density

6.7145

g/cm³

Volume

272.64

Å³

Cell a

4.3183

Cell b

8.3806

Cell c

8.3806

α Angle

71.43

β Angle

75.07

γ Angle

75.07

Space Group

Immm

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
13.72	6.4528	20.5	(0,1,1)
18.13	4.8922	4.6	(0,1,-1)
22.51	3.9506	1.3	(1,1,0)
22.58	3.9381	3.9	(0,2,1)
22.81	3.8985	1.3	(0,2,0)
26.45	3.3693	3.4	(1,0,-1)
26.45	3.3693	3.4	(1,2,1)
28.22	3.1621	3.9	(0,2,-1)
28.42	3.1402	14.3	(1,1,-1)
28.42	3.1402	4.8	(1,2,0)
29.30	3.0477	1.4	(1,-1,-1)
29.30	3.0477	1.4	(1,2,2)
33.26	2.6934	6.5	(0,1,3)
33.26	2.6934	6.5	(0,3,1)
34.46	2.6026	9.3	(1,2,-1)
34.51	2.5990	13.7	(0,3,0)
34.68	2.5868	100.0	(1,0,-2)
35.94	2.4989	6.4	(1,-1,-2)
35.94	2.4989	6.4	(1,3,2)
36.74	2.4461	4.7	(0,2,-2)
37.25	2.4137	14.1	(1,1,-2)
37.25	2.4137	4.7	(1,3,0)
39.39	2.2873	8.2	(0,3,-1)
40.73	2.2155	1.9	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.47397

eV/atom

Energy/atom

-14.69471

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6947

eV/atom

Volume/atom

19.47

Å³

c/a Ratio

1.9407

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.3130

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.543%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3326

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.263

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292044

Reference Citation

The crystal structure and related material properties of Ca2PrGa8Ag3 were obtained from the Materials Project database (MP-ID: mp-3292044, 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_Ca2PrGa8Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31828761
_cell_length_b   8.38058721
_cell_length_c   8.38058785
_cell_angle_alpha   71.43010665
_cell_angle_beta   75.07014979
_cell_angle_gamma   75.07015490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PrGa8Ag3
_chemical_formula_sum   'Ca2 Pr1 Ga8 Ag3'
_cell_volume   272.64323723
_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
  Ca  Ca0  1  0.30522943  0.69477057  0.69477057  1.0
  Ca  Ca1  1  0.69477057  0.30522943  0.30522943  1.0
  Pr  Pr2  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga3  1  0.33694970  0.29410607  0.03199252  1.0
  Ga  Ga4  1  0.66305030  0.70589393  0.96800748  1.0
  Ga  Ga5  1  0.33694970  0.03199252  0.29410607  1.0
  Ga  Ga6  1  0.66305030  0.96800748  0.70589393  1.0
  Ga  Ga7  1  0.14081127  0.58101743  0.13735903  1.0
  Ga  Ga8  1  0.85918873  0.41898257  0.86264097  1.0
  Ga  Ga9  1  0.14081127  0.13735903  0.58101743  1.0
  Ga  Ga10  1  0.85918873  0.86264097  0.41898257  1.0
  Ag  Ag11  1  0.50000000  0.29926449  0.70073551  1.0
  Ag  Ag12  1  0.50000000  0.70073551  0.29926449  1.0
  Ag  Ag13  1  0.00000000  0.50000000  0.50000000  1.0

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