Pa2ZnOs2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3246396 · Space group: Immm (#71)
Basic Information
Formula
Pa2ZnOs2
MP-ID
mp-3246396
Elements
3
Sites
5
Density
15.4118
g/cm³
Volume
97.83
ų
Cell a
5.2659
Å
Cell b
5.2659
Å
Cell c
5.2659
Å
α Angle
130.28
°
β Angle
112.56
°
γ Angle
88.26
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 19.19 | 4.6246 | 15.0 | (1,0,0) |
| 23.28 | 3.8202 | 7.4 | (0,1,0) |
| 23.28 | 3.8202 | 7.4 | (1,0,-1) |
| 23.54 | 3.7795 | 8.3 | (1,1,-1) |
| 25.23 | 3.5295 | 57.2 | (1,-1,0) |
| 25.23 | 3.5294 | 57.2 | (0,0,1) |
| 30.58 | 2.9232 | 5.5 | (1,-1,1) |
| 34.78 | 2.5796 | 76.2 | (2,0,-1) |
| 34.78 | 2.5796 | 25.4 | (1,1,-2) |
| 38.79 | 2.3215 | 100.0 | (2,-1,0) |
| 38.79 | 2.3215 | 50.0 | (1,0,1) |
| 38.79 | 2.3215 | 50.0 | (0,1,-2) |
| 38.92 | 2.3139 | 63.5 | (2,1,-1) |
| 38.95 | 2.3123 | 48.5 | (2,0,0) |
| 38.95 | 2.3123 | 48.5 | (0,2,-2) |
| 40.76 | 2.2136 | 90.9 | (1,-1,-1) |
| 41.22 | 2.1899 | 57.5 | (1,2,-1) |
| 41.22 | 2.1899 | 57.5 | (2,1,-2) |
| 45.42 | 1.9967 | 1.8 | (1,-2,0) |
| 47.61 | 1.9101 | 1.2 | (0,2,0) |
| 47.61 | 1.9101 | 1.2 | (2,0,-2) |
| 48.15 | 1.8898 | 12.8 | (2,2,-2) |
| 51.22 | 1.7836 | 8.3 | (2,-2,1) |
| 51.22 | 1.7836 | 8.3 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-0.43928
eV/atom
Energy/atom
-54.15790
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-54.1579
eV/atom
Volume/atom
19.57
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
Pa · 0.400
Element Family
Actinide
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
131.0094
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.536%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3231
smaller = more stable mixing
VEC
9.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.147
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Pa-rich Multi-Component
Matrix Element
Pa · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3246396
Reference Citation
The crystal structure and related material properties of Pa2ZnOs2 were obtained from the Materials Project database (MP-ID: mp-3246396, 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_Pa2ZnOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26591297
_cell_length_b 5.26591295
_cell_length_c 5.26591132
_cell_angle_alpha 130.28436093
_cell_angle_beta 112.56306934
_cell_angle_gamma 88.26472184
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa2ZnOs2
_chemical_formula_sum 'Pa2 Zn1 Os2'
_cell_volume 97.82604434
_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
Pa Pa0 1 0.68600466 0.18600366 0.50000100 1.0
Pa Pa1 1 0.31399634 0.81399534 0.49999900 1.0
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1.0
Os Os3 1 0.75133543 0.50000000 0.25133543 1.0
Os Os4 1 0.24866457 0.49999900 0.74866357 1.0
