Y8Re(TcB8)3
高熵材料 HEAMP-ID: mp-3295518 · Space group: Pm (#6)
Basic Information
Formula
Y8Re(TcB8)3
MP-ID
mp-3295518
Elements
4
Sites
36
Density
6.1740
g/cm³
Volume
390.23
ų
Cell a
3.6837
Å
Cell b
9.1726
Å
Cell c
11.5492
Å
α Angle
89.97
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 7.65 | 11.5492 | 7.5 | (0,0,1) |
| 9.64 | 9.1726 | 4.7 | (0,1,0) |
| 12.32 | 7.1847 | 4.5 | (0,1,1) |
| 12.33 | 7.1809 | 2.4 | (0,1,-1) |
| 15.34 | 5.7746 | 10.6 | (0,0,2) |
| 18.15 | 4.8880 | 4.0 | (0,1,2) |
| 18.16 | 4.8856 | 6.6 | (0,1,-2) |
| 19.35 | 4.5863 | 1.2 | (0,2,0) |
| 20.84 | 4.2633 | 2.5 | (0,2,1) |
| 20.84 | 4.2617 | 2.7 | (0,2,-1) |
| 24.16 | 3.6837 | 100.0 | (1,0,0) |
| 24.80 | 3.5904 | 1.8 | (0,2,-2) |
| 25.38 | 3.5095 | 1.1 | (1,0,1) |
| 26.07 | 3.4183 | 1.1 | (1,1,0) |
| 27.21 | 3.2779 | 1.5 | (1,1,1) |
| 28.75 | 3.1056 | 3.3 | (1,0,2) |
| 30.23 | 2.9561 | 15.8 | (0,3,1) |
| 30.24 | 2.9553 | 20.2 | (0,3,-1) |
| 30.30 | 2.9494 | 14.4 | (0,2,3) |
| 30.32 | 2.9478 | 15.7 | (0,2,-3) |
| 30.38 | 2.9418 | 1.4 | (1,1,2) |
| 30.39 | 2.9413 | 2.4 | (1,1,-2) |
| 30.97 | 2.8873 | 19.9 | (0,0,4) |
| 32.51 | 2.7545 | 18.4 | (0,1,4) |
Energy Properties
Formation Energy/atom
-0.69858
eV/atom
Energy/atom
-13.72986
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.7299
eV/atom
Volume/atom
10.84
ų
c/a Ratio
3.1353
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0295
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9112
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5754
J/mol·K
Ω Parameter
0.7620
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.547%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3354
smaller = more stable mixing
VEC
3.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.512
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6573
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295518
Reference Citation
The crystal structure and related material properties of Y8Re(TcB8)3 were obtained from the Materials Project database (MP-ID: mp-3295518, 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_Y8Re(TcB8)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68365983
_cell_length_b 9.17260419
_cell_length_c 11.54919966
_cell_angle_alpha 89.96851743
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y8Re(TcB8)3
_chemical_formula_sum 'Y8 Re1 Tc3 B24'
_cell_volume 390.23300294
_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
Y Y0 1 0.00000000 0.82410255 0.08567486 1.0
Y Y1 1 0.00000000 0.17619367 0.91438380 1.0
Y Y2 1 0.00000000 0.32379205 0.41420653 1.0
Y Y3 1 0.00000000 0.67640991 0.58550032 1.0
Y Y4 1 0.00000000 0.44221336 0.13148561 1.0
Y Y5 1 0.00000000 0.55840052 0.86957058 1.0
Y Y6 1 0.00000000 0.94216460 0.36849232 1.0
Y Y7 1 0.00000000 0.05671245 0.63084624 1.0
Re Re8 1 0.00000000 0.36163000 0.67935830 1.0
Tc Tc9 1 0.00000000 0.13851942 0.17944282 1.0
Tc Tc10 1 0.00000000 0.86152301 0.82052697 1.0
Tc Tc11 1 0.00000000 0.63845011 0.32056445 1.0
B B12 1 0.50000000 0.05356338 0.06740416 1.0
B B13 1 0.50000000 0.94674503 0.93247505 1.0
B B14 1 0.50000000 0.55348918 0.43247810 1.0
B B15 1 0.50000000 0.44669636 0.56725806 1.0
B B16 1 0.50000000 0.24845550 0.08209722 1.0
B B17 1 0.50000000 0.75194379 0.91796314 1.0
B B18 1 0.50000000 0.74838693 0.41790604 1.0
B B19 1 0.50000000 0.25117356 0.58191020 1.0
B B20 1 0.50000000 0.29107200 0.23511606 1.0
B B21 1 0.50000000 0.70888082 0.76506753 1.0
B B22 1 0.50000000 0.79103116 0.26485894 1.0
B B23 1 0.50000000 0.20859875 0.73495693 1.0
B B24 1 0.50000000 0.13055927 0.31390367 1.0
B B25 1 0.50000000 0.86917839 0.68606256 1.0
B B26 1 0.50000000 0.63065983 0.18605699 1.0
B B27 1 0.50000000 0.36957317 0.81415834 1.0
B B28 1 0.50000000 0.48262919 0.28875585 1.0
B B29 1 0.50000000 0.51766397 0.71154914 1.0
B B30 1 0.50000000 0.98268140 0.21122602 1.0
B B31 1 0.50000000 0.01730040 0.78852685 1.0
B B32 1 0.50000000 0.09967658 0.47196020 1.0
B B33 1 0.50000000 0.89968916 0.52779060 1.0
B B34 1 0.50000000 0.60000558 0.02828381 1.0
B B35 1 0.50000000 0.40023698 0.97218075 1.0
