CaPr6GaI12

High-Entropy Materials HEA

MP-ID: mp-3292593 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CaPr6GaI12

MP-ID

mp-3292593

Elements

Sites

Density

4.8942

g/cm³

Volume

840.78

Å³

Cell a

10.0447

Cell b

10.0447

Cell c

10.0447

α Angle

107.14

β Angle

107.14

γ Angle

107.14

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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	8.7205	19.5	(1,0,0)
10.95	8.0818	14.2	(1,0,-1)
14.95	5.9276	4.5	(1,1,-1)
17.12	5.1786	4.3	(1,1,0)
18.56	4.7798	6.7	(2,0,-1)
19.02	4.6660	4.4	(2,-1,-1)
20.37	4.3602	1.4	(2,0,0)
22.00	4.0409	5.7	(2,0,-2)
23.18	3.8374	4.2	(2,1,-1)
23.18	3.8374	1.8	(1,-2,-1)
23.95	3.7160	6.8	(1,1,1)
24.28	3.6664	16.1	(2,1,-2)
24.28	3.6664	6.2	(2,-2,-1)
26.40	3.3762	6.8	(2,1,0)
28.01	3.1858	50.0	(3,0,-1)
28.01	3.1858	100.0	(1,0,-3)
28.93	3.0859	3.8	(3,0,-2)
29.24	3.0546	4.6	(3,-1,-2)
30.15	2.9638	4.6	(2,2,-2)
30.76	2.9068	2.2	(3,0,0)
32.17	2.7826	7.9	(3,1,-2)
32.74	2.7353	1.5	(3,1,-1)
32.76	2.7334	5.6	(2,1,1)
32.99	2.7153	3.5	(3,-2,-2)

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Energy Properties

Formation Energy/atom

-1.55440

eV/atom

Energy/atom

-26.03485

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.0349

eV/atom

Volume/atom

42.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

20.8530

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.495%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7311

smaller = more stable mixing

VEC

4.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.257

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfisf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292593

Reference Citation

The crystal structure and related material properties of CaPr6GaI12 were obtained from the Materials Project database (MP-ID: mp-3292593, 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_CaPr6GaI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04470688
_cell_length_b   10.04470655
_cell_length_c   10.04470675
_cell_angle_alpha   107.14002440
_cell_angle_beta   107.14001938
_cell_angle_gamma   107.14001811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr6GaI12
_chemical_formula_sum   'Ca1 Pr6 Ga1 I12'
_cell_volume   840.78454939
_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  0.50000000  0.50000000  0.50000000  1.0
  Pr  Pr1  1  0.97070855  0.89717615  0.68547066  1.0
  Pr  Pr2  1  0.02929145  0.10282385  0.31452934  1.0
  Pr  Pr3  1  0.10282385  0.31452934  0.02929145  1.0
  Pr  Pr4  1  0.31452934  0.02929145  0.10282385  1.0
  Pr  Pr5  1  0.89717615  0.68547066  0.97070855  1.0
  Pr  Pr6  1  0.68547066  0.97070855  0.89717615  1.0
  Ga  Ga7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.53536731  0.61464887  0.84145002  1.0
  I  I9  1  0.46463269  0.38535113  0.15854998  1.0
  I  I10  1  0.31717037  0.92518817  0.76887806  1.0
  I  I11  1  0.38535113  0.15854998  0.46463269  1.0
  I  I12  1  0.92518817  0.76887806  0.31717037  1.0
  I  I13  1  0.68282963  0.07481183  0.23112194  1.0
  I  I14  1  0.07481183  0.23112194  0.68282963  1.0
  I  I15  1  0.76887806  0.31717037  0.92518817  1.0
  I  I16  1  0.23112194  0.68282963  0.07481183  1.0
  I  I17  1  0.84145002  0.53536731  0.61464887  1.0
  I  I18  1  0.15854998  0.46463269  0.38535113  1.0
  I  I19  1  0.61464887  0.84145002  0.53536731  1.0

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