MgPaReB6
High-Entropy Materials HEAMP-ID: mp-3292101 · Space group: Pbam (#55)
Basic Information
Formula
MgPaReB6
MP-ID
mp-3292101
Elements
4
Sites
36
Density
9.1952
g/cm³
Volume
365.81
ų
Cell a
3.6369
Å
Cell b
8.9162
Å
Cell c
11.2809
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 |
|---|---|---|---|
| 12.65 | 6.9951 | 79.3 | (0,1,1) |
| 18.61 | 4.7667 | 8.3 | (0,1,2) |
| 19.92 | 4.4581 | 27.1 | (0,2,0) |
| 21.43 | 4.1461 | 8.9 | (0,2,1) |
| 24.48 | 3.6369 | 100.0 | (1,0,0) |
| 25.47 | 3.4975 | 2.2 | (0,2,2) |
| 25.71 | 3.4648 | 13.5 | (0,1,3) |
| 27.64 | 3.2268 | 27.4 | (1,1,1) |
| 30.93 | 2.8914 | 6.8 | (1,1,2) |
| 31.12 | 2.8744 | 37.2 | (0,2,3) |
| 31.12 | 2.8740 | 49.5 | (0,3,1) |
| 31.73 | 2.8202 | 10.6 | (0,0,4) |
| 31.75 | 2.8181 | 18.2 | (1,2,0) |
| 32.76 | 2.7341 | 4.4 | (1,2,1) |
| 33.32 | 2.6889 | 56.6 | (0,1,4) |
| 34.10 | 2.6294 | 9.6 | (0,3,2) |
| 35.61 | 2.5210 | 2.3 | (1,2,2) |
| 35.79 | 2.5086 | 10.4 | (1,1,3) |
| 37.74 | 2.3834 | 2.2 | (0,2,4) |
| 38.61 | 2.3317 | 12.1 | (0,3,3) |
| 39.98 | 2.2551 | 46.5 | (1,2,3) |
| 39.98 | 2.2549 | 60.4 | (1,3,1) |
| 40.47 | 2.2291 | 7.9 | (0,4,0) |
| 40.47 | 2.2287 | 14.7 | (1,0,4) |
Energy Properties
Formation Energy/atom
-0.54792
eV/atom
Energy/atom
-20.27170
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.2717
eV/atom
Volume/atom
10.16
ų
c/a Ratio
3.1018
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0102
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
1.4470
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.152%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2631
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.005
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292101
Reference Citation
The crystal structure and related material properties of MgPaReB6 were obtained from the Materials Project database (MP-ID: mp-3292101, 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_MgPaReB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63691357
_cell_length_b 8.91621871
_cell_length_c 11.28086224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPaReB6
_chemical_formula_sum 'Mg4 Pa4 Re4 B24'
_cell_volume 365.81035024
_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
Mg Mg0 1 0.00000000 0.94670801 0.37798792 1.0
Mg Mg1 1 0.00000000 0.05329199 0.62201208 1.0
Mg Mg2 1 0.00000000 0.44670801 0.12201208 1.0
Mg Mg3 1 0.00000000 0.55329199 0.87798792 1.0
Pa Pa4 1 0.00000000 0.32054576 0.41405825 1.0
Pa Pa5 1 0.00000000 0.67945424 0.58594175 1.0
Pa Pa6 1 0.00000000 0.82054576 0.08594175 1.0
Pa Pa7 1 0.00000000 0.17945424 0.91405825 1.0
Re Re8 1 0.00000000 0.64019022 0.31970257 1.0
Re Re9 1 0.00000000 0.35980978 0.68029743 1.0
Re Re10 1 0.00000000 0.14019022 0.18029743 1.0
Re Re11 1 0.00000000 0.85980978 0.81970257 1.0
B B12 1 0.50000000 0.55537671 0.43275633 1.0
B B13 1 0.50000000 0.44462329 0.56724367 1.0
B B14 1 0.50000000 0.05537671 0.06724367 1.0
B B15 1 0.50000000 0.94462329 0.93275633 1.0
B B16 1 0.50000000 0.75483726 0.41904188 1.0
B B17 1 0.50000000 0.24516274 0.58095812 1.0
B B18 1 0.50000000 0.25483726 0.08095812 1.0
B B19 1 0.50000000 0.74516274 0.91904188 1.0
B B20 1 0.50000000 0.79269885 0.26336965 1.0
B B21 1 0.50000000 0.20730115 0.73663035 1.0
B B22 1 0.50000000 0.29269885 0.23663035 1.0
B B23 1 0.50000000 0.70730115 0.76336965 1.0
B B24 1 0.50000000 0.62813556 0.18239633 1.0
B B25 1 0.50000000 0.37186444 0.81760367 1.0
B B26 1 0.50000000 0.12813556 0.31760367 1.0
B B27 1 0.50000000 0.87186444 0.68239633 1.0
B B28 1 0.50000000 0.98128508 0.21349129 1.0
B B29 1 0.50000000 0.01871492 0.78650871 1.0
B B30 1 0.50000000 0.48128508 0.28650871 1.0
B B31 1 0.50000000 0.51871492 0.71349129 1.0
B B32 1 0.50000000 0.59952756 0.02755849 1.0
B B33 1 0.50000000 0.40047244 0.97244151 1.0
B B34 1 0.50000000 0.09952756 0.47244151 1.0
B B35 1 0.50000000 0.90047244 0.52755849 1.0
