CaPr4In3H
High-Entropy Materials HEAMP-ID: mp-3296031 · Space group: I4/mcm (#140)
Basic Information
Formula
CaPr4In3H
MP-ID
mp-3296031
Elements
4
Sites
18
Density
6.1204
g/cm³
Volume
515.05
ų
Cell a
9.3772
Å
Cell b
9.3772
Å
Cell c
9.3772
Å
α Angle
126.52
°
β Angle
126.52
°
γ Angle
79.03
°
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 |
|---|---|---|---|
| 14.85 | 5.9664 | 4.2 | (0,0,1) |
| 19.28 | 4.6029 | 8.3 | (1,1,-2) |
| 21.06 | 4.2189 | 2.3 | (1,-1,1) |
| 24.38 | 3.6513 | 3.0 | (2,-1,0) |
| 28.86 | 3.0931 | 1.8 | (2,2,-3) |
| 28.86 | 3.0931 | 1.8 | (2,2,-1) |
| 29.95 | 2.9832 | 6.6 | (0,0,2) |
| 30.07 | 2.9719 | 100.0 | (2,1,-3) |
| 32.46 | 2.7579 | 1.9 | (3,-1,-1) |
| 32.61 | 2.7460 | 16.3 | (3,1,-3) |
| 33.59 | 2.6682 | 26.2 | (1,-1,2) |
| 33.59 | 2.6682 | 8.7 | (2,-2,-1) |
| 37.29 | 2.4114 | 9.1 | (3,3,-3) |
| 38.99 | 2.3102 | 3.3 | (1,0,-3) |
| 39.23 | 2.2963 | 1.8 | (3,2,-4) |
| 40.34 | 2.2357 | 6.8 | (3,3,-4) |
| 42.87 | 2.1094 | 3.9 | (2,-2,2) |
| 42.96 | 2.1054 | 3.4 | (4,-1,-2) |
| 43.21 | 2.0936 | 5.7 | (4,2,-4) |
| 44.72 | 2.0263 | 5.6 | (3,-2,1) |
| 44.75 | 2.0251 | 1.0 | (1,-3,3) |
| 44.75 | 2.0251 | 1.0 | (3,-1,-3) |
| 45.61 | 1.9888 | 6.5 | (0,0,3) |
| 48.23 | 1.8867 | 3.6 | (1,-1,3) |
Energy Properties
Formation Energy/atom
-0.59378
eV/atom
Energy/atom
-22.35433
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.3543
eV/atom
Volume/atom
28.61
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
1.6444
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.541%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4084
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.948
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296031
Reference Citation
The crystal structure and related material properties of CaPr4In3H were obtained from the Materials Project database (MP-ID: mp-3296031, 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_CaPr4In3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37721308
_cell_length_b 9.37721262
_cell_length_c 9.37721335
_cell_angle_alpha 126.52469031
_cell_angle_beta 126.52468601
_cell_angle_gamma 79.02747770
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr4In3H
_chemical_formula_sum 'Ca2 Pr8 In6 H2'
_cell_volume 515.04500325
_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
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr2 1 0.51164865 0.01164865 0.83114467 1.0
Pr Pr3 1 0.18050398 0.68050398 0.16885533 1.0
Pr Pr4 1 0.01164865 0.18050398 0.50000000 1.0
Pr Pr5 1 0.68050398 0.51164865 0.50000000 1.0
Pr Pr6 1 0.48835135 0.98835135 0.16885533 1.0
Pr Pr7 1 0.81949602 0.31949602 0.83114467 1.0
Pr Pr8 1 0.98835135 0.81949602 0.50000000 1.0
Pr Pr9 1 0.31949602 0.48835135 0.50000000 1.0
In In10 1 0.25000000 0.25000000 0.00000000 1.0
In In11 1 0.75000000 0.75000000 0.00000000 1.0
In In12 1 0.87524707 0.37524707 0.25049514 1.0
In In13 1 0.12475293 0.62475293 0.74950486 1.0
In In14 1 0.37524707 0.12475293 0.50000000 1.0
In In15 1 0.62475293 0.87524707 0.50000000 1.0
H H16 1 0.25000000 0.75000000 0.50000000 1.0
H H17 1 0.75000000 0.25000000 0.50000000 1.0
