Basic Information
Formula
Pa2Be23Pd3
MP-ID
mp-3293507
Elements
3
Sites
28
Density
5.6735
g/cm³
Volume
289.35
ų
Cell a
7.3608
Å
Cell b
7.3608
Å
Cell c
7.4891
Å
α Angle
119.44
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 14.36 | 6.1665 | 27.9 | (0,0,1) |
| 14.70 | 6.0269 | 1.6 | (1,0,0) |
| 16.89 | 5.2489 | 100.0 | (1,0,-1) |
| 23.77 | 3.7434 | 67.6 | (1,0,1) |
| 24.18 | 3.6804 | 15.6 | (2,-1,0) |
| 24.18 | 3.6804 | 31.3 | (1,1,-1) |
| 27.88 | 3.2000 | 1.2 | (1,-1,2) |
| 28.24 | 3.1603 | 7.2 | (2,-1,1) |
| 28.24 | 3.1603 | 34.2 | (2,-1,-1) |
| 28.96 | 3.0833 | 4.9 | (0,0,2) |
| 29.65 | 3.0134 | 51.7 | (2,0,0) |
| 34.16 | 2.6245 | 25.3 | (2,0,-2) |
| 38.07 | 2.3635 | 55.8 | (2,-1,2) |
| 38.07 | 2.3635 | 27.9 | (1,1,1) |
| 38.62 | 2.3316 | 21.6 | (3,-1,-1) |
| 38.62 | 2.3316 | 24.4 | (2,-3,2) |
| 41.54 | 2.1738 | 20.8 | (1,-1,3) |
| 42.30 | 2.1368 | 30.8 | (3,-1,1) |
| 42.30 | 2.1368 | 3.8 | (2,-3,0) |
| 42.55 | 2.1249 | 28.1 | (3,0,-1) |
| 42.55 | 2.1249 | 14.0 | (0,3,-2) |
| 44.06 | 2.0555 | 2.8 | (0,0,3) |
| 44.89 | 2.0190 | 1.0 | (3,-1,-2) |
| 45.13 | 2.0090 | 2.5 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.26118
eV/atom
Energy/atom
-11.77427
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.7743
eV/atom
Volume/atom
10.33
ų
c/a Ratio
1.0174
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.821
Element Family
Alkali-AlkEarth
Solute Fraction
0.179
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5894
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.9003
J/mol·K
Ω Parameter
0.4889
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.436%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1974
smaller = more stable mixing
VEC
2.923
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.123
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5365
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293507
Reference Citation
The crystal structure and related material properties of Pa2Be23Pd3 were obtained from the Materials Project database (MP-ID: mp-3293507, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Pa2Be23Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36082986
_cell_length_b 7.36082881
_cell_length_c 7.48907772
_cell_angle_alpha 119.43511830
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000026
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa2Be23Pd3
_chemical_formula_sum 'Pa2 Be23 Pd3'
_cell_volume 289.34942761
_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 0.75479641 0.50959382 0.26439023 1.0
Pa Pa1 1 0.24945756 0.49891411 0.74837167 1.0
Be Be2 1 0.99883531 0.99766961 0.99650492 1.0
Be Be3 1 0.43570045 0.00772357 0.22858084 1.0
Be Be4 1 0.22085726 0.65655872 0.22858084 1.0
Be Be5 1 0.57202212 0.79288038 0.22858084 1.0
Be Be6 1 0.29138066 0.22912529 0.29990407 1.0
Be Be7 1 0.07077678 0.36215744 0.29990407 1.0
Be Be8 1 0.93774463 0.00852241 0.29990407 1.0
Be Be9 1 0.21100918 0.00076059 0.44004171 1.0
Be Be10 1 0.78975141 0.22903253 0.44004171 1.0
Be Be11 1 0.43928011 0.65029029 0.44004171 1.0
Be Be12 1 0.50160213 0.00320326 0.50480539 1.0
Be Be13 1 0.79316924 0.00410052 0.56383966 1.0
Be Be14 1 0.55973914 0.35290738 0.56383966 1.0
Be Be15 1 0.21093128 0.77067043 0.56383966 1.0
Be Be16 1 0.05653065 0.99365438 0.69882488 1.0
Be Be17 1 0.93712273 0.64229523 0.69882488 1.0
Be Be18 1 0.70517149 0.76170114 0.69882488 1.0
Be Be19 1 0.56034104 0.99421934 0.77325777 1.0
Be Be20 1 0.43387730 0.21291573 0.77325777 1.0
Be Be21 1 0.77903943 0.33938047 0.77325777 1.0
Be Be22 1 0.30411357 0.98970869 0.93496178 1.0
Be Be23 1 0.94525310 0.24936666 0.93496178 1.0
Be Be24 1 0.68559512 0.63084922 0.93496178 1.0
Pd Pd25 1 0.69690207 0.00927075 0.05589690 1.0
Pd Pd26 1 0.31236869 0.35899483 0.05589690 1.0
Pd Pd27 1 0.04662615 0.74352821 0.05589690 1.0
