ZrPaReB6
High-Entropy Materials HEAMP-ID: mp-3294554 · Space group: Pbam (#55)
Basic Information
Formula
ZrPaReB6
MP-ID
mp-3294554
Elements
4
Sites
36
Density
10.1375
g/cm³
Volume
375.65
ų
Cell a
3.6333
Å
Cell b
9.0591
Å
Cell c
11.4132
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.47 | 7.0956 | 23.1 | (0,1,1) |
| 18.37 | 4.8285 | 1.8 | (0,1,2) |
| 19.60 | 4.5295 | 8.1 | (0,2,0) |
| 21.10 | 4.2101 | 1.5 | (0,2,1) |
| 24.50 | 3.6333 | 100.0 | (1,0,0) |
| 25.10 | 3.5478 | 1.4 | (0,2,2) |
| 25.39 | 3.5076 | 2.9 | (0,1,3) |
| 27.58 | 3.2340 | 7.9 | (1,1,1) |
| 30.62 | 2.9192 | 45.2 | (0,3,1) |
| 30.69 | 2.9132 | 36.1 | (0,2,3) |
| 30.80 | 2.9032 | 1.9 | (1,1,2) |
| 31.35 | 2.8533 | 15.9 | (0,0,4) |
| 31.57 | 2.8342 | 5.5 | (1,2,0) |
| 32.91 | 2.7215 | 41.7 | (0,1,4) |
| 33.58 | 2.6691 | 13.3 | (0,3,2) |
| 35.36 | 2.5383 | 1.4 | (1,2,2) |
| 35.58 | 2.5235 | 2.2 | (1,1,3) |
| 38.05 | 2.3652 | 12.6 | (0,3,3) |
| 39.60 | 2.2757 | 53.9 | (1,3,1) |
| 39.66 | 2.2728 | 43.6 | (1,2,3) |
| 39.80 | 2.2648 | 6.0 | (0,4,0) |
| 40.19 | 2.2440 | 20.1 | (1,0,4) |
| 41.46 | 2.1782 | 51.3 | (1,1,4) |
| 42.00 | 2.1510 | 17.9 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.79250
eV/atom
Energy/atom
-22.58078
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.5808
eV/atom
Volume/atom
10.43
ų
c/a Ratio
3.1413
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0039
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
0.7724
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.152%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2583
smaller = more stable mixing
VEC
3.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.808
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294554
Reference Citation
The crystal structure and related material properties of ZrPaReB6 were obtained from the Materials Project database (MP-ID: mp-3294554, 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…
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Raw CIF Data
# generated using pymatgen
data_ZrPaReB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63325608
_cell_length_b 9.05906634
_cell_length_c 11.41319451
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPaReB6
_chemical_formula_sum 'Zr4 Pa4 Re4 B24'
_cell_volume 375.65283215
_cell_formula_units_Z 4
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
Zr Zr0 1 0.00000000 0.94561971 0.37404893 1.0
Zr Zr1 1 0.00000000 0.05438029 0.62595107 1.0
Zr Zr2 1 0.00000000 0.44561971 0.12595107 1.0
Zr Zr3 1 0.00000000 0.55438029 0.87404893 1.0
Pa Pa4 1 0.00000000 0.32342719 0.41360784 1.0
Pa Pa5 1 0.00000000 0.67657281 0.58639216 1.0
Pa Pa6 1 0.00000000 0.82342719 0.08639216 1.0
Pa Pa7 1 0.00000000 0.17657281 0.91360784 1.0
Re Re8 1 0.00000000 0.64128273 0.32035150 1.0
Re Re9 1 0.00000000 0.35871727 0.67964850 1.0
Re Re10 1 0.00000000 0.14128273 0.17964850 1.0
Re Re11 1 0.00000000 0.85871727 0.82035150 1.0
B B12 1 0.50000000 0.55310630 0.43388505 1.0
B B13 1 0.50000000 0.44689370 0.56611495 1.0
B B14 1 0.50000000 0.05310630 0.06611495 1.0
B B15 1 0.50000000 0.94689370 0.93388505 1.0
B B16 1 0.50000000 0.75230786 0.41923414 1.0
B B17 1 0.50000000 0.24769214 0.58076586 1.0
B B18 1 0.50000000 0.25230786 0.08076586 1.0
B B19 1 0.50000000 0.74769214 0.91923414 1.0
B B20 1 0.50000000 0.79572187 0.26463344 1.0
B B21 1 0.50000000 0.20427813 0.73536656 1.0
B B22 1 0.50000000 0.29572187 0.23536656 1.0
B B23 1 0.50000000 0.70427813 0.76463344 1.0
B B24 1 0.50000000 0.63160079 0.18304196 1.0
B B25 1 0.50000000 0.36839921 0.81695804 1.0
B B26 1 0.50000000 0.13160079 0.31695804 1.0
B B27 1 0.50000000 0.86839921 0.68304196 1.0
B B28 1 0.50000000 0.98152451 0.21412877 1.0
B B29 1 0.50000000 0.01847549 0.78587123 1.0
B B30 1 0.50000000 0.48152451 0.28587123 1.0
B B31 1 0.50000000 0.51847549 0.71412877 1.0
B B32 1 0.50000000 0.60397605 0.02821425 1.0
B B33 1 0.50000000 0.39602395 0.97178575 1.0
B B34 1 0.50000000 0.10397605 0.47178575 1.0
B B35 1 0.50000000 0.89602395 0.52821425 1.0
