Tb3ReB7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-972380 · Space group: Cmcm (#63)
Basic Information
Formula
Tb3ReB7
MP-ID
mp-972380
Elements
3
Sites
22
Density
9.2867
g/cm³
Volume
264.16
ų
Cell a
8.1254
Å
Cell b
8.1254
Å
Cell c
9.3728
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
154.73
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.16 | 7.9287 | 12.1 | (1,-1,0) |
| 14.63 | 6.0533 | 3.0 | (1,-1,1) |
| 18.94 | 4.6864 | 7.1 | (0,0,2) |
| 22.03 | 4.0344 | 2.8 | (1,-1,2) |
| 22.43 | 3.9643 | 1.8 | (2,-2,0) |
| 24.38 | 3.6512 | 5.0 | (2,-2,1) |
| 25.68 | 3.4685 | 100.0 | (1,0,0) |
| 27.42 | 3.2529 | 20.1 | (1,0,1) |
| 29.51 | 3.0267 | 65.6 | (2,-2,2) |
| 30.30 | 2.9497 | 1.2 | (2,-1,0) |
| 30.76 | 2.9067 | 64.1 | (1,-1,3) |
| 31.80 | 2.8136 | 9.3 | (2,-1,1) |
| 33.92 | 2.6429 | 32.1 | (3,-3,0) |
| 35.28 | 2.5437 | 23.8 | (3,-3,1) |
| 35.98 | 2.4964 | 14.1 | (2,-1,2) |
| 36.62 | 2.4538 | 10.2 | (2,-2,3) |
| 36.62 | 2.4538 | 10.2 | (2,-2,-3) |
| 38.02 | 2.3665 | 22.7 | (3,-2,0) |
| 38.42 | 2.3432 | 14.6 | (0,0,4) |
| 38.79 | 2.3214 | 75.4 | (1,0,3) |
| 39.27 | 2.2945 | 57.0 | (3,-2,1) |
| 42.13 | 2.1448 | 25.9 | (2,-1,3) |
| 42.81 | 2.1124 | 23.1 | (3,-2,2) |
| 44.94 | 2.0172 | 5.5 | (2,-2,4) |
Energy Properties
Formation Energy/atom
-0.66270
eV/atom
Energy/atom
-18.61855
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6186
eV/atom
Volume/atom
12.01
ų
c/a Ratio
1.1535
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5993
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.636
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8600
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1498
J/mol·K
Ω Parameter
7.0075
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.055%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4127
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.299
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7828
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.557
Family
Interstitial Alloy
Matrix Element
B · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972380
Reference Citation
The crystal structure and related material properties of Tb3ReB7 were obtained from the Materials Project database (MP-ID: mp-972380, 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_Tb3ReB7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12543626
_cell_length_b 8.12543628
_cell_length_c 9.37276679
_cell_angle_alpha 89.99999920
_cell_angle_beta 89.99999560
_cell_angle_gamma 154.73066024
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3ReB7
_chemical_formula_sum 'Tb6 Re2 B14'
_cell_volume 264.15625518
_cell_formula_units_Z 2
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
Tb Tb0 1 0.89542164 0.10457831 0.06009828 1.0
Tb Tb1 1 0.10458055 0.89541951 0.56006147 1.0
Tb Tb2 1 0.10458144 0.89541868 0.93993833 1.0
Tb Tb3 1 0.89542261 0.10457751 0.43990152 1.0
Tb Tb4 1 0.24165556 0.75834433 0.24999905 1.0
Tb Tb5 1 0.75833783 0.24166210 0.75000064 1.0
Re Re6 1 0.05371604 0.94628365 0.25000104 1.0
Re Re7 1 0.94628523 0.05371531 0.74999902 1.0
B B8 1 0.45872746 0.54127258 0.25000037 1.0
B B9 1 0.54127762 0.45872237 0.74999924 1.0
B B10 1 0.72676023 0.27323914 0.03365273 1.0
B B11 1 0.27323769 0.72676219 0.53364195 1.0
B B12 1 0.27323825 0.72676269 0.96635777 1.0
B B13 1 0.72676012 0.27323991 0.46634697 1.0
B B14 1 0.63169569 0.36830446 0.34911566 1.0
B B15 1 0.36830072 0.63169941 0.84912571 1.0
B B16 1 0.36830085 0.63169900 0.65087371 1.0
B B17 1 0.63169596 0.36830419 0.15088485 1.0
B B18 1 0.52122070 0.47877954 0.40359141 1.0
B B19 1 0.47878154 0.52121805 0.90360743 1.0
B B20 1 0.47878168 0.52121788 0.59639137 1.0
B B21 1 0.52122059 0.47877919 0.09640948 1.0
