CaPr4Ga2Sn
High-Entropy Materials HEAMP-ID: mp-3292764 · Space group: I4/mcm (#140)
Basic Information
Formula
CaPr4Ga2Sn
MP-ID
mp-3292764
Elements
4
Sites
32
Density
5.9995
g/cm³
Volume
954.19
ų
Cell a
8.1536
Å
Cell b
8.1536
Å
Cell c
14.3529
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.33 | 7.1765 | 1.7 | (0,0,2) |
| 15.37 | 5.7654 | 1.2 | (1,1,0) |
| 19.75 | 4.4946 | 10.4 | (1,1,2) |
| 21.80 | 4.0768 | 4.4 | (2,0,0) |
| 24.81 | 3.5882 | 3.5 | (0,0,4) |
| 25.20 | 3.5341 | 18.5 | (2,1,1) |
| 29.32 | 3.0464 | 9.8 | (1,1,4) |
| 30.83 | 2.9001 | 100.0 | (2,1,3) |
| 31.02 | 2.8827 | 11.9 | (2,2,0) |
| 33.26 | 2.6935 | 36.2 | (2,0,4) |
| 33.50 | 2.6750 | 2.4 | (2,2,2) |
| 34.79 | 2.5784 | 39.3 | (3,1,0) |
| 37.05 | 2.4265 | 1.6 | (3,1,2) |
| 37.60 | 2.3922 | 6.2 | (0,0,6) |
| 39.97 | 2.2555 | 6.7 | (2,1,5) |
| 40.38 | 2.2338 | 4.1 | (3,2,1) |
| 40.84 | 2.2095 | 6.1 | (1,1,6) |
| 43.88 | 2.0632 | 6.1 | (2,0,6) |
| 44.30 | 2.0445 | 1.1 | (3,2,3) |
| 44.44 | 2.0384 | 1.8 | (4,0,0) |
| 46.30 | 1.9608 | 2.1 | (4,0,2) |
| 46.35 | 1.9590 | 12.6 | (4,1,1) |
| 47.30 | 1.9218 | 6.8 | (3,3,0) |
| 49.90 | 1.8276 | 17.8 | (4,1,3) |
Energy Properties
Formation Energy/atom
-0.67255
eV/atom
Energy/atom
-22.20829
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2083
eV/atom
Volume/atom
29.82
ų
c/a Ratio
1.7603
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.9190
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.006200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
1.6541
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.878%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3708
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.379
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292764
Reference Citation
The crystal structure and related material properties of CaPr4Ga2Sn were obtained from the Materials Project database (MP-ID: mp-3292764, 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_CaPr4Ga2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15356325
_cell_length_b 8.15356325
_cell_length_c 14.35292295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr4Ga2Sn
_chemical_formula_sum 'Ca4 Pr16 Ga8 Sn4'
_cell_volume 954.19083940
_cell_formula_units_Z 4
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 0.00000000 0.50000000 0.74953173 1.0
Ca Ca1 1 0.00000000 0.50000000 0.24953173 1.0
Ca Ca2 1 0.50000000 0.00000000 0.25046827 1.0
Ca Ca3 1 0.50000000 0.00000000 0.75046827 1.0
Pr Pr4 1 0.82913894 0.82939832 0.60595012 1.0
Pr Pr5 1 0.17086106 0.82939832 0.10595012 1.0
Pr Pr6 1 0.17060168 0.82913894 0.39404988 1.0
Pr Pr7 1 0.82939832 0.17086106 0.39404988 1.0
Pr Pr8 1 0.67086106 0.67060168 0.39404988 1.0
Pr Pr9 1 0.67060168 0.32913894 0.60595012 1.0
Pr Pr10 1 0.32939832 0.67086106 0.60595012 1.0
Pr Pr11 1 0.67060168 0.67086106 0.10595012 1.0
Pr Pr12 1 0.67086106 0.32939832 0.89404988 1.0
Pr Pr13 1 0.82939832 0.82913894 0.89404988 1.0
Pr Pr14 1 0.32913894 0.32939832 0.39404988 1.0
Pr Pr15 1 0.17086106 0.17060168 0.60595012 1.0
Pr Pr16 1 0.82913894 0.17060168 0.10595012 1.0
Pr Pr17 1 0.32913894 0.67060168 0.89404988 1.0
Pr Pr18 1 0.32939832 0.32913894 0.10595012 1.0
Pr Pr19 1 0.17060168 0.17086106 0.89404988 1.0
Ga Ga20 1 0.61761975 0.38238025 0.25000000 1.0
Ga Ga21 1 0.11761975 0.88238025 0.75000000 1.0
Ga Ga22 1 0.38238025 0.38238025 0.75000000 1.0
Ga Ga23 1 0.38238025 0.61761975 0.25000000 1.0
Ga Ga24 1 0.88238025 0.88238025 0.25000000 1.0
Ga Ga25 1 0.61761975 0.61761975 0.75000000 1.0
Ga Ga26 1 0.88238025 0.11761975 0.75000000 1.0
Ga Ga27 1 0.11761975 0.11761975 0.25000000 1.0
Sn Sn28 1 0.00000000 0.50000000 0.50001828 1.0
Sn Sn29 1 0.50000000 0.00000000 0.49998172 1.0
Sn Sn30 1 0.50000000 0.00000000 0.99998172 1.0
Sn Sn31 1 0.00000000 0.50000000 0.00001828 1.0
