Tb20Tc4Hg7Bi
High-Entropy Materials HEAMP-ID: mp-3292673 · Space group: P1 (#1)
Basic Information
Formula
Tb20Tc4Hg7Bi
MP-ID
mp-3292673
Elements
4
Sites
32
Density
10.1151
g/cm³
Volume
850.96
ų
Cell a
7.5730
Å
Cell b
9.4494
Å
Cell c
11.8921
Å
α Angle
90.23
°
β Angle
89.58
°
γ Angle
89.88
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 13.82 | 6.4090 | 3.2 | (1,0,1) |
| 13.91 | 6.3662 | 3.1 | (1,0,-1) |
| 14.98 | 5.9156 | 1.7 | (1,1,0) |
| 15.01 | 5.9030 | 1.4 | (1,-1,0) |
| 18.78 | 4.7247 | 5.4 | (0,2,0) |
| 18.91 | 4.6935 | 1.3 | (1,0,2) |
| 19.05 | 4.6599 | 1.0 | (1,0,-2) |
| 23.50 | 3.7864 | 5.9 | (2,0,0) |
| 24.62 | 3.6156 | 2.8 | (2,0,1) |
| 24.73 | 3.6002 | 3.1 | (2,0,-1) |
| 25.28 | 3.5226 | 4.3 | (1,0,3) |
| 25.44 | 3.5012 | 5.0 | (1,0,-3) |
| 26.75 | 3.3329 | 4.5 | (1,-2,2) |
| 26.80 | 3.3267 | 4.9 | (1,2,2) |
| 26.81 | 3.3252 | 5.5 | (1,2,-2) |
| 26.93 | 3.3102 | 5.4 | (1,-2,-2) |
| 30.22 | 2.9578 | 1.2 | (2,2,0) |
| 30.28 | 2.9515 | 1.1 | (2,-2,0) |
| 30.72 | 2.9105 | 7.3 | (1,3,0) |
| 30.77 | 2.9060 | 8.8 | (1,-3,0) |
| 31.14 | 2.8725 | 53.4 | (2,2,1) |
| 31.16 | 2.8702 | 53.0 | (2,-2,1) |
| 31.18 | 2.8682 | 54.9 | (2,2,-1) |
| 31.29 | 2.8590 | 53.7 | (2,-2,-1) |
Energy Properties
Formation Energy/atom
-0.39753
eV/atom
Energy/atom
-35.78703
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.7870
eV/atom
Volume/atom
26.59
ų
c/a Ratio
1.5703
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0186
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9944
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2678
J/mol·K
Ω Parameter
47.4900
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.990%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4214
smaller = more stable mixing
VEC
9.031
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.242
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7173
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292673
Reference Citation
The crystal structure and related material properties of Tb20Tc4Hg7Bi were obtained from the Materials Project database (MP-ID: mp-3292673, 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_Tb20Tc4Hg7Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57296457
_cell_length_b 9.44940864
_cell_length_c 11.89204652
_cell_angle_alpha 90.23203369
_cell_angle_beta 89.57676003
_cell_angle_gamma 89.87694692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb20Tc4Hg7Bi
_chemical_formula_sum 'Tb20 Tc4 Hg7 Bi1'
_cell_volume 850.96307388
_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
Tb Tb0 1 0.84115051 0.74978665 0.78606186 1.0
Tb Tb1 1 0.15721577 0.24754846 0.21750791 1.0
Tb Tb2 1 0.34652290 0.25357534 0.71920570 1.0
Tb Tb3 1 0.65972230 0.75060208 0.27773801 1.0
Tb Tb4 1 0.37928990 0.74705641 0.69389775 1.0
Tb Tb5 1 0.63134546 0.24828311 0.30836720 1.0
Tb Tb6 1 0.86941485 0.24833795 0.80880666 1.0
Tb Tb7 1 0.12604643 0.75010856 0.19401352 1.0
Tb Tb8 1 0.96288003 0.75111763 0.49615312 1.0
Tb Tb9 1 0.04181412 0.25023966 0.49739511 1.0
Tb Tb10 1 0.46304019 0.25308856 0.99765600 1.0
Tb Tb11 1 0.53337844 0.74772761 0.99908679 1.0
Tb Tb12 1 0.67343744 0.02566306 0.57693447 1.0
Tb Tb13 1 0.32587107 0.97266188 0.41745502 1.0
Tb Tb14 1 0.17836509 0.97522981 0.93259387 1.0
Tb Tb15 1 0.32733049 0.52848090 0.41959918 1.0
Tb Tb16 1 0.81382076 0.02702602 0.07602023 1.0
Tb Tb17 1 0.67984294 0.47187919 0.57967833 1.0
Tb Tb18 1 0.82220541 0.47336817 0.08245937 1.0
Tb Tb19 1 0.17237079 0.52629549 0.91961180 1.0
Tc Tc20 1 0.57958089 0.75028299 0.50446692 1.0
Tc Tc21 1 0.42655156 0.25183470 0.49144374 1.0
Tc Tc22 1 0.07131150 0.25200380 0.99376115 1.0
Tc Tc23 1 0.92171813 0.74960988 0.01163571 1.0
Hg Hg24 1 0.57972542 0.49393202 0.83754903 1.0
Hg Hg25 1 0.41784640 0.50575055 0.16069863 1.0
Hg Hg26 1 0.07968775 0.50629714 0.66018637 1.0
Hg Hg27 1 0.42057416 0.99440161 0.16023118 1.0
Hg Hg28 1 0.92187130 0.49350247 0.34032746 1.0
Hg Hg29 1 0.57431196 0.00424417 0.83890117 1.0
Hg Hg30 1 0.92046393 0.00613006 0.33250114 1.0
Bi Bi31 1 0.08129012 0.99393209 0.66805761 1.0
