Pr6Cd23Sb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294926 · Space group: Fm-3m (#225)
Basic Information
Formula
Pr6Cd23Sb
MP-ID
mp-3294926
Elements
3
Sites
30
Density
8.1794
g/cm³
Volume
721.24
ų
Cell a
10.0662
Å
Cell b
10.0662
Å
Cell c
10.0662
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 12.44 | 7.1179 | 1.7 | (1,1,0) |
| 25.02 | 3.5589 | 1.7 | (2,2,0) |
| 28.03 | 3.1832 | 9.9 | (3,2,1) |
| 30.77 | 2.9059 | 7.5 | (3,1,0) |
| 32.69 | 2.7397 | 35.6 | (3,3,1) |
| 35.68 | 2.5166 | 100.0 | (4,2,2) |
| 37.37 | 2.4063 | 8.3 | (4,2,1) |
| 37.92 | 2.3726 | 10.4 | (4,1,1) |
| 40.06 | 2.2509 | 5.5 | (4,3,1) |
| 41.60 | 2.1709 | 8.8 | (4,1,0) |
| 42.10 | 2.1461 | 4.7 | (4,2,0) |
| 45.50 | 1.9934 | 3.1 | (5,2,2) |
| 49.16 | 1.8533 | 3.7 | (5,3,1) |
| 51.35 | 1.7795 | 8.5 | (4,4,0) |
| 52.63 | 1.7392 | 1.3 | (3,-2,-2) |
| 53.05 | 1.7263 | 1.6 | (4,3,-1) |
| 54.71 | 1.6777 | 6.7 | (6,3,3) |
| 55.94 | 1.6438 | 1.5 | (3,6,2) |
| 55.94 | 1.6438 | 4.9 | (4,1,-2) |
| 57.94 | 1.5916 | 3.0 | (6,4,2) |
| 59.12 | 1.5626 | 6.5 | (6,2,1) |
| 61.06 | 1.5175 | 1.1 | (6,1,1) |
| 62.21 | 1.4923 | 9.5 | (6,4,1) |
| 64.09 | 1.4529 | 16.9 | (6,2,0) |
Energy Properties
Formation Energy/atom
-0.38668
eV/atom
Energy/atom
-22.53818
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.5382
eV/atom
Volume/atom
24.04
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
0.0025
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
Cd · 0.767
Element Family
4d-TM
Solute Fraction
0.233
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6390
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.3124
J/mol·K
Ω Parameter
2.5814
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.719%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2388
smaller = more stable mixing
VEC
9.967
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.497
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5816
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.621
Family
Cd-rich Multi-Component
Matrix Element
Cd · 0.767
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294926
Reference Citation
The crystal structure and related material properties of Pr6Cd23Sb were obtained from the Materials Project database (MP-ID: mp-3294926, 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_Pr6Cd23Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06618474
_cell_length_b 10.06618509
_cell_length_c 10.06618423
_cell_angle_alpha 59.99999965
_cell_angle_beta 59.99999849
_cell_angle_gamma 59.99999832
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr6Cd23Sb
_chemical_formula_sum 'Pr6 Cd23 Sb1'
_cell_volume 721.23978230
_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
Pr Pr0 1 0.78199680 0.78199680 0.21800320 1.0
Pr Pr1 1 0.21800320 0.78199680 0.21800320 1.0
Pr Pr2 1 0.78199680 0.21800320 0.21800320 1.0
Pr Pr3 1 0.21800320 0.21800320 0.78199680 1.0
Pr Pr4 1 0.78199680 0.21800320 0.78199680 1.0
Pr Pr5 1 0.21800320 0.78199680 0.78199680 1.0
Cd Cd6 1 0.83295879 0.83295879 0.50112463 1.0
Cd Cd7 1 0.83295879 0.50112463 0.83295879 1.0
Cd Cd8 1 0.50112463 0.83295879 0.83295879 1.0
Cd Cd9 1 0.83295879 0.83295879 0.83295879 1.0
Cd Cd10 1 0.16704121 0.16704121 0.49887537 1.0
Cd Cd11 1 0.16704121 0.49887537 0.16704121 1.0
Cd Cd12 1 0.49887537 0.16704121 0.16704121 1.0
Cd Cd13 1 0.16704121 0.16704121 0.16704121 1.0
Cd Cd14 1 0.62406425 0.62406425 0.12780725 1.0
Cd Cd15 1 0.62406425 0.12780725 0.62406425 1.0
Cd Cd16 1 0.12780725 0.62406425 0.62406425 1.0
Cd Cd17 1 0.62406425 0.62406425 0.62406425 1.0
Cd Cd18 1 0.37593575 0.37593575 0.87219275 1.0
Cd Cd19 1 0.37593575 0.87219275 0.37593575 1.0
Cd Cd20 1 0.87219275 0.37593575 0.37593575 1.0
Cd Cd21 1 0.37593575 0.37593575 0.37593575 1.0
Cd Cd22 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd23 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd24 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd25 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd26 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd27 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd28 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb29 1 0.00000000 0.00000000 0.00000000 1.0
