YbPaBe26
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293732 · Space group: F432 (#209)
Basic Information
Formula
YbPaBe26
MP-ID
mp-3293732
Elements
3
Sites
28
Density
3.9726
g/cm³
Volume
266.84
ų
Cell a
7.2264
Å
Cell b
7.2264
Å
Cell c
7.2264
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F432
Point Group
432
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 |
|---|---|---|---|
| 15.02 | 5.9004 | 1.0 | (1,0,0) |
| 15.02 | 5.9004 | 3.1 | (0,1,0) |
| 17.35 | 5.1099 | 94.0 | (1,1,0) |
| 24.64 | 3.6132 | 100.0 | (1,0,-1) |
| 28.98 | 3.0814 | 2.6 | (1,1,-1) |
| 30.30 | 2.9502 | 43.4 | (2,0,0) |
| 35.12 | 2.5549 | 22.2 | (2,2,0) |
| 38.39 | 2.3446 | 1.4 | (2,0,-1) |
| 39.43 | 2.2852 | 70.0 | (2,1,-1) |
| 43.38 | 2.0861 | 58.2 | (2,-1,-1) |
| 46.15 | 1.9668 | 1.2 | (3,0,0) |
| 50.52 | 1.8066 | 13.6 | (2,0,-2) |
| 53.01 | 1.7275 | 1.0 | (3,1,-1) |
| 53.01 | 1.7275 | 1.5 | (2,1,-2) |
| 53.82 | 1.7033 | 1.7 | (3,-1,0) |
| 53.82 | 1.7033 | 23.2 | (3,0,-1) |
| 56.99 | 1.6159 | 25.0 | (3,2,-1) |
| 60.05 | 1.5407 | 17.0 | (2,2,-2) |
| 63.02 | 1.4751 | 7.0 | (4,0,0) |
| 65.91 | 1.4172 | 16.4 | (3,1,-2) |
| 68.74 | 1.3657 | 2.3 | (3,-2,-1) |
| 68.74 | 1.3657 | 25.5 | (3,-1,-2) |
| 74.24 | 1.2775 | 3.4 | (4,4,0) |
| 76.93 | 1.2393 | 16.1 | (4,-1,-1) |
Energy Properties
Formation Energy/atom
-0.16553
eV/atom
Energy/atom
-8.24312
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.2431
eV/atom
Volume/atom
9.53
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
0.0009
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
Be · 0.929
Element Family
Alkali-AlkEarth
Solute Fraction
0.071
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.3068
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
2.5510
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.469%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0877
smaller = more stable mixing
VEC
2.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.2793
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.598
Family
Be-rich Multi-Component
Matrix Element
Be · 0.929
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293732
Reference Citation
The crystal structure and related material properties of YbPaBe26 were obtained from the Materials Project database (MP-ID: mp-3293732, 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_YbPaBe26
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22643497
_cell_length_b 7.22643470
_cell_length_c 7.22643477
_cell_angle_alpha 59.99999970
_cell_angle_beta 60.00000093
_cell_angle_gamma 60.00000204
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPaBe26
_chemical_formula_sum 'Yb1 Pa1 Be26'
_cell_volume 266.84389981
_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
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1.0
Pa Pa1 1 0.75000000 0.75000000 0.75000000 1.0
Be Be2 1 0.50000000 0.50000000 0.50000000 1.0
Be Be3 1 0.00000000 0.00000000 0.00000000 1.0
Be Be4 1 0.78883770 0.56356253 0.20850311 1.0
Be Be5 1 0.20850311 0.43909566 0.78883770 1.0
Be Be6 1 0.56356253 0.78883770 0.43909566 1.0
Be Be7 1 0.43909566 0.20850311 0.56356253 1.0
Be Be8 1 0.29149689 0.93643747 0.71116230 1.0
Be Be9 1 0.71116230 0.06090434 0.29149689 1.0
Be Be10 1 0.93643747 0.29149689 0.06090434 1.0
Be Be11 1 0.06090434 0.71116230 0.93643747 1.0
Be Be12 1 0.20850311 0.78883770 0.56356253 1.0
Be Be13 1 0.78883770 0.20850311 0.43909566 1.0
Be Be14 1 0.43909566 0.56356253 0.78883770 1.0
Be Be15 1 0.56356253 0.43909566 0.20850311 1.0
Be Be16 1 0.71116230 0.29149689 0.93643747 1.0
Be Be17 1 0.29149689 0.71116230 0.06090434 1.0
Be Be18 1 0.06090434 0.93643747 0.29149689 1.0
Be Be19 1 0.93643747 0.06090434 0.71116230 1.0
Be Be20 1 0.56356253 0.20850311 0.78883770 1.0
Be Be21 1 0.43909566 0.78883770 0.20850311 1.0
Be Be22 1 0.78883770 0.43909566 0.56356253 1.0
Be Be23 1 0.20850311 0.56356253 0.43909566 1.0
Be Be24 1 0.93643747 0.71116230 0.29149689 1.0
Be Be25 1 0.06090434 0.29149689 0.71116230 1.0
Be Be26 1 0.29149689 0.06090434 0.93643747 1.0
Be Be27 1 0.71116230 0.93643747 0.06090434 1.0
