Basic Information
Formula
Pa(Re2Si)2
MP-ID
mp-3293815
Elements
3
Sites
14
Density
15.1792
g/cm³
Volume
225.80
ų
Cell a
7.4220
Å
Cell b
7.4220
Å
Cell c
4.0990
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 16.89 | 5.2482 | 10.0 | (1,1,0) |
| 23.98 | 3.7110 | 10.9 | (2,0,0) |
| 24.81 | 3.5882 | 6.9 | (1,0,1) |
| 26.86 | 3.3192 | 2.3 | (2,1,0) |
| 27.61 | 3.2305 | 35.8 | (1,1,1) |
| 34.17 | 2.6241 | 3.3 | (2,2,0) |
| 34.78 | 2.5796 | 100.0 | (2,1,1) |
| 38.35 | 2.3471 | 60.2 | (3,1,0) |
| 40.83 | 2.2100 | 66.7 | (2,2,1) |
| 43.99 | 2.0585 | 8.5 | (3,2,0) |
| 44.19 | 2.0495 | 34.6 | (0,0,2) |
| 44.48 | 2.0368 | 38.2 | (3,1,1) |
| 47.63 | 1.9091 | 1.4 | (1,1,2) |
| 49.10 | 1.8555 | 3.0 | (4,0,0) |
| 50.71 | 1.8001 | 15.4 | (4,1,0) |
| 50.90 | 1.7941 | 3.2 | (2,0,2) |
| 55.36 | 1.6596 | 2.4 | (4,2,0) |
| 55.78 | 1.6482 | 12.5 | (4,1,1) |
| 57.02 | 1.6152 | 1.5 | (2,2,2) |
| 59.92 | 1.5438 | 33.5 | (3,1,2) |
| 62.58 | 1.4844 | 3.7 | (4,3,0) |
| 63.96 | 1.4556 | 6.4 | (5,1,0) |
| 64.12 | 1.4524 | 5.6 | (3,2,2) |
| 67.06 | 1.3957 | 30.1 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.46378
eV/atom
Energy/atom
-43.89893
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.8989
eV/atom
Volume/atom
16.13
ų
c/a Ratio
0.5523
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0205
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.571
Element Family
5d-TM
Solute Fraction
0.429
Interstitial Fraction
0.286
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
16.8043
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.152%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1400
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.287
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293815
Reference Citation
The crystal structure and related material properties of Pa(Re2Si)2 were obtained from the Materials Project database (MP-ID: mp-3293815, 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_Pa(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42202965
_cell_length_b 7.42202965
_cell_length_c 4.09900996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa(Re2Si)2
_chemical_formula_sum 'Pa2 Re8 Si4'
_cell_volume 225.80021103
_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
Pa Pa0 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.00000000 0.50000000 1.0
Re Re2 1 0.65624912 0.90859043 0.00000000 1.0
Re Re3 1 0.15624912 0.59140957 0.50000000 1.0
Re Re4 1 0.09140957 0.34375088 0.00000000 1.0
Re Re5 1 0.90859043 0.65624912 0.00000000 1.0
Re Re6 1 0.40859043 0.84375088 0.50000000 1.0
Re Re7 1 0.59140957 0.15624912 0.50000000 1.0
Re Re8 1 0.34375088 0.09140957 0.00000000 1.0
Re Re9 1 0.84375088 0.40859043 0.50000000 1.0
Si Si10 1 0.21111315 0.78888685 0.00000000 1.0
Si Si11 1 0.78888685 0.21111315 0.00000000 1.0
Si Si12 1 0.71111315 0.71111315 0.50000000 1.0
Si Si13 1 0.28888685 0.28888685 0.50000000 1.0
