Tb2Sc8HgBi5
高熵材料 HEAMP-ID: mp-3296168 · Space group: Pmc2_1 (#26)
Basic Information
Formula
Tb2Sc8HgBi5
MP-ID
mp-3296168
Elements
4
Sites
32
Density
7.8313
g/cm³
Volume
815.49
ų
Cell a
7.8369
Å
Cell b
8.9821
Å
Cell c
11.5851
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
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 | 7.0985 | 34.5 | (0,1,1) |
| 15.30 | 5.7926 | 11.9 | (0,0,2) |
| 16.85 | 5.2611 | 13.2 | (1,1,1) |
| 19.05 | 4.6582 | 7.7 | (1,0,2) |
| 21.49 | 4.1352 | 11.6 | (1,1,2) |
| 22.69 | 3.9185 | 17.9 | (2,0,0) |
| 23.97 | 3.7119 | 12.8 | (2,0,1) |
| 24.10 | 3.6933 | 100.0 | (1,2,1) |
| 24.79 | 3.5916 | 2.1 | (2,1,0) |
| 25.09 | 3.5492 | 28.8 | (0,2,2) |
| 25.72 | 3.4640 | 93.9 | (1,0,3) |
| 25.97 | 3.4305 | 5.9 | (2,1,1) |
| 27.59 | 3.2331 | 1.9 | (1,2,2) |
| 27.60 | 3.2320 | 17.5 | (1,1,3) |
| 29.26 | 3.0524 | 36.1 | (2,1,2) |
| 30.27 | 2.9526 | 25.6 | (2,2,0) |
| 30.85 | 2.8988 | 20.6 | (0,3,1) |
| 30.87 | 2.8963 | 4.4 | (0,0,4) |
| 31.26 | 2.8611 | 84.1 | (2,2,1) |
| 32.55 | 2.7505 | 18.5 | (2,0,3) |
| 32.65 | 2.7429 | 68.3 | (1,2,3) |
| 32.95 | 2.7188 | 13.3 | (1,3,1) |
| 32.97 | 2.7167 | 53.2 | (1,0,4) |
| 34.08 | 2.6306 | 89.3 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.69319
eV/atom
Energy/atom
-31.66319
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.6632
eV/atom
Volume/atom
25.48
ų
c/a Ratio
1.4783
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.9433
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002380
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1433
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5052
J/mol·K
Ω Parameter
0.6255
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.365%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3528
smaller = more stable mixing
VEC
4.938
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.686
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8247
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296168
Reference Citation
The crystal structure and related material properties of Tb2Sc8HgBi5 were obtained from the Materials Project database (MP-ID: mp-3296168, 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_Tb2Sc8HgBi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83691297
_cell_length_b 8.98206269
_cell_length_c 11.58509994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Sc8HgBi5
_chemical_formula_sum 'Tb4 Sc16 Hg2 Bi10'
_cell_volume 815.49422595
_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 0.31326046 0.25000000 0.21740626 1.0
Tb Tb1 1 0.81326046 0.25000000 0.28259374 1.0
Tb Tb2 1 0.68185181 0.75000000 0.78627132 1.0
Tb Tb3 1 0.18185181 0.75000000 0.71372868 1.0
Sc Sc4 1 0.34693660 0.75000000 0.20986700 1.0
Sc Sc5 1 0.84693660 0.75000000 0.29013300 1.0
Sc Sc6 1 0.66199415 0.25000000 0.78013292 1.0
Sc Sc7 1 0.16199415 0.25000000 0.71986708 1.0
Sc Sc8 1 0.68625107 0.57295424 0.06351104 1.0
Sc Sc9 1 0.18625107 0.92704576 0.43648896 1.0
Sc Sc10 1 0.30753034 0.05502689 0.93966252 1.0
Sc Sc11 1 0.80753034 0.44497311 0.56033748 1.0
Sc Sc12 1 0.30753034 0.44497311 0.93966252 1.0
Sc Sc13 1 0.80753034 0.05502689 0.56033748 1.0
Sc Sc14 1 0.68625107 0.92704576 0.06351104 1.0
Sc Sc15 1 0.18625107 0.57295424 0.43648896 1.0
Sc Sc16 1 0.48302509 0.25000000 0.49020980 1.0
Sc Sc17 1 0.98302509 0.25000000 0.00979020 1.0
Sc Sc18 1 0.52771214 0.75000000 0.51016330 1.0
Sc Sc19 1 0.02771214 0.75000000 0.98983670 1.0
Hg Hg20 1 0.40151082 0.75000000 0.96593306 1.0
Hg Hg21 1 0.90151082 0.75000000 0.53406694 1.0
Bi Bi22 1 0.59694176 0.25000000 0.03177923 1.0
Bi Bi23 1 0.09694176 0.25000000 0.46822077 1.0
Bi Bi24 1 0.55677462 0.98996741 0.32799752 1.0
Bi Bi25 1 0.05677462 0.51003259 0.17200248 1.0
Bi Bi26 1 0.44282806 0.49010001 0.67405155 1.0
Bi Bi27 1 0.94282806 0.00989999 0.82594845 1.0
Bi Bi28 1 0.44282806 0.00989999 0.67405155 1.0
Bi Bi29 1 0.94282806 0.49010001 0.82594845 1.0
Bi Bi30 1 0.55677462 0.51003259 0.32799752 1.0
Bi Bi31 1 0.05677462 0.98996741 0.17200248 1.0
