Pr3Al12CuOs3
High-Entropy Materials HEAMP-ID: mp-3294418 · Space group: Cmcm (#63)
Basic Information
Formula
Pr3Al12CuOs3
MP-ID
mp-3294418
Elements
4
Sites
38
Density
6.9528
g/cm³
Volume
659.52
ų
Cell a
8.8747
Å
Cell b
8.9616
Å
Cell c
9.6070
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.32
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 11.44 | 7.7355 | 13.4 | (0,1,0) |
| 11.55 | 7.6604 | 7.8 | (1,0,0) |
| 14.70 | 6.0251 | 12.7 | (0,1,1) |
| 14.79 | 5.9894 | 6.9 | (1,0,1) |
| 18.47 | 4.8035 | 9.8 | (0,0,2) |
| 19.81 | 4.4808 | 5.4 | (1,-2,0) |
| 21.78 | 4.0807 | 5.8 | (0,1,2) |
| 21.84 | 4.0696 | 3.0 | (1,0,2) |
| 22.99 | 3.8677 | 29.8 | (0,2,0) |
| 23.22 | 3.8302 | 14.4 | (2,0,0) |
| 24.82 | 3.5879 | 25.7 | (0,2,1) |
| 25.03 | 3.5579 | 12.2 | (2,0,1) |
| 27.36 | 3.2593 | 11.9 | (1,1,2) |
| 29.65 | 3.0126 | 100.0 | (0,2,2) |
| 29.83 | 2.9947 | 48.5 | (2,0,2) |
| 30.21 | 2.9588 | 5.2 | (0,1,3) |
| 30.25 | 2.9546 | 3.0 | (1,0,3) |
| 30.49 | 2.9320 | 9.2 | (1,-3,0) |
| 30.71 | 2.9115 | 1.2 | (1,2,0) |
| 30.84 | 2.8994 | 9.7 | (2,1,0) |
| 35.14 | 2.5535 | 3.1 | (3,0,0) |
| 35.88 | 2.5026 | 1.4 | (1,-3,2) |
| 36.07 | 2.4904 | 12.5 | (0,3,1) |
| 36.07 | 2.4898 | 15.8 | (1,2,2) |
Energy Properties
Formation Energy/atom
-0.60394
eV/atom
Energy/atom
-18.43550
eV/atom
Energy above Hull
0.0003
eV/atom
Uncorrected Energy
-18.4355
eV/atom
Volume/atom
17.36
ų
c/a Ratio
1.0825
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.5394
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000820
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0281
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5476
J/mol·K
Ω Parameter
4.2102
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.328%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3077
smaller = more stable mixing
VEC
4.211
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.789
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7416
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294418
Reference Citation
The crystal structure and related material properties of Pr3Al12CuOs3 were obtained from the Materials Project database (MP-ID: mp-3294418, 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_Pr3Al12CuOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87466771
_cell_length_b 8.96162275
_cell_length_c 9.60703152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.32465048
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Al12CuOs3
_chemical_formula_sum 'Pr6 Al24 Cu2 Os6'
_cell_volume 659.52086803
_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
Pr Pr0 1 0.19310180 0.38088828 0.25000000 1.0
Pr Pr1 1 0.80689820 0.61911172 0.75000000 1.0
Pr Pr2 1 0.61381605 0.80690852 0.25000000 1.0
Pr Pr3 1 0.38618395 0.19309148 0.75000000 1.0
Pr Pr4 1 0.19310180 0.81221352 0.25000000 1.0
Pr Pr5 1 0.80689820 0.18778648 0.75000000 1.0
Al Al6 1 0.33644986 0.66822593 0.01073523 1.0
Al Al7 1 0.66355014 0.33177407 0.98926477 1.0
Al Al8 1 0.66355014 0.33177407 0.51073523 1.0
Al Al9 1 0.33644986 0.66822593 0.48926477 1.0
Al Al10 1 0.16861785 0.32507311 0.57491510 1.0
Al Al11 1 0.83138215 0.67492689 0.42508490 1.0
Al Al12 1 0.67107628 0.83553714 0.57543036 1.0
Al Al13 1 0.83138215 0.67492689 0.07491510 1.0
Al Al14 1 0.32892372 0.16446286 0.42456964 1.0
Al Al15 1 0.16861785 0.32507311 0.92508490 1.0
Al Al16 1 0.16861785 0.84354274 0.57491510 1.0
Al Al17 1 0.32892372 0.16446286 0.07543036 1.0
Al Al18 1 0.83138215 0.15645726 0.42508490 1.0
Al Al19 1 0.67107628 0.83553714 0.92456964 1.0
Al Al20 1 0.83138215 0.15645726 0.07491510 1.0
Al Al21 1 0.16861785 0.84354274 0.92508490 1.0
Al Al22 1 0.56234526 0.12583240 0.25000000 1.0
Al Al23 1 0.43765474 0.87416760 0.75000000 1.0
Al Al24 1 0.87344537 0.43672269 0.25000000 1.0
Al Al25 1 0.12655463 0.56327731 0.75000000 1.0
Al Al26 1 0.56234526 0.43651387 0.25000000 1.0
Al Al27 1 0.43765474 0.56348613 0.75000000 1.0
Al Al28 1 0.00509728 0.00254864 0.25000000 1.0
Al Al29 1 0.99490272 0.99745136 0.75000000 1.0
Cu Cu30 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu31 1 0.00000000 0.50000000 0.50000000 1.0
Os Os32 1 0.50000000 0.00000000 0.00000000 1.0
Os Os33 1 0.50000000 0.00000000 0.50000000 1.0
Os Os34 1 0.50000000 0.50000000 0.00000000 1.0
Os Os35 1 0.50000000 0.50000000 0.50000000 1.0
Os Os36 1 0.00000000 0.00000000 0.00000000 1.0
Os Os37 1 0.00000000 0.00000000 0.50000000 1.0
