Tb3Ho2Er5Bi6
High-Entropy Materials HEAMP-ID: mp-3293250 · Space group: P2_1 (#4)
Basic Information
Formula
Tb3Ho2Er5Bi6
MP-ID
mp-3293250
Elements
4
Sites
32
Density
10.3821
g/cm³
Volume
926.65
ų
Cell a
8.2082
Å
Cell b
9.3981
Å
Cell c
12.0124
Å
α Angle
89.97
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
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 |
|---|---|---|---|
| 13.06 | 6.7771 | 1.5 | (1,0,1) |
| 14.75 | 6.0062 | 1.7 | (0,0,2) |
| 18.89 | 4.6990 | 1.0 | (0,2,0) |
| 21.65 | 4.1041 | 3.1 | (2,0,0) |
| 22.90 | 3.8837 | 5.5 | (2,0,1) |
| 23.03 | 3.8621 | 7.2 | (1,2,1) |
| 23.03 | 3.8611 | 7.3 | (1,2,-1) |
| 23.66 | 3.7611 | 2.7 | (2,1,0) |
| 24.04 | 3.7018 | 2.4 | (0,2,2) |
| 24.05 | 3.7001 | 2.4 | (0,2,-2) |
| 24.74 | 3.5988 | 26.5 | (1,0,3) |
| 26.41 | 3.3745 | 1.1 | (1,2,2) |
| 26.42 | 3.3732 | 1.1 | (1,2,-2) |
| 29.46 | 3.0317 | 4.8 | (0,3,1) |
| 29.47 | 3.0310 | 4.0 | (0,3,-1) |
| 29.75 | 3.0031 | 12.2 | (0,0,4) |
| 29.84 | 2.9938 | 58.3 | (2,2,1) |
| 29.85 | 2.9934 | 59.4 | (2,2,-1) |
| 31.21 | 2.8660 | 44.0 | (2,0,3) |
| 31.30 | 2.8577 | 51.6 | (1,2,3) |
| 31.31 | 2.8565 | 50.9 | (1,2,-3) |
| 31.46 | 2.8439 | 26.5 | (1,3,1) |
| 31.46 | 2.8433 | 27.2 | (1,3,-1) |
| 31.73 | 2.8203 | 100.0 | (1,0,4) |
Energy Properties
Formation Energy/atom
-0.80421
eV/atom
Energy/atom
-43.30939
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.3094
eV/atom
Volume/atom
28.96
ų
c/a Ratio
1.4635
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0090
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.003250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.375
Element Family
PostTransition-Noble
Solute Fraction
0.625
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3051
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8506
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.287%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4020
smaller = more stable mixing
VEC
8.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9414
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293250
Reference Citation
The crystal structure and related material properties of Tb3Ho2Er5Bi6 were obtained from the Materials Project database (MP-ID: mp-3293250, 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_Tb3Ho2Er5Bi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20822898
_cell_length_b 9.39806276
_cell_length_c 12.01235150
_cell_angle_alpha 89.97301936
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ho2Er5Bi6
_chemical_formula_sum 'Tb6 Ho4 Er10 Bi12'
_cell_volume 926.65012331
_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 0.69311405 0.93756837 0.06021898 1.0
Tb Tb1 1 0.19311405 0.56243163 0.43978102 1.0
Tb Tb2 1 0.31643304 0.25017786 0.21719161 1.0
Tb Tb3 1 0.81643304 0.24982214 0.28280839 1.0
Tb Tb4 1 0.68399324 0.75045613 0.78265430 1.0
Tb Tb5 1 0.18399324 0.74954387 0.71734570 1.0
Ho Ho6 1 0.35460605 0.74964648 0.21517893 1.0
Ho Ho7 1 0.85460605 0.75035352 0.28482107 1.0
Ho Ho8 1 0.64625721 0.24904347 0.78464762 1.0
Ho Ho9 1 0.14625721 0.25095653 0.71535238 1.0
Er Er10 1 0.69300778 0.56613898 0.06029171 1.0
Er Er11 1 0.19300778 0.93386102 0.43970829 1.0
Er Er12 1 0.30732833 0.06538684 0.94006336 1.0
Er Er13 1 0.80732833 0.43461316 0.55993664 1.0
Er Er14 1 0.30577738 0.43560022 0.93955881 1.0
Er Er15 1 0.80577738 0.06439978 0.56044119 1.0
Er Er16 1 0.47627761 0.24969915 0.48846361 1.0
Er Er17 1 0.97627761 0.25030085 0.01153639 1.0
Er Er18 1 0.52421817 0.74982207 0.51165895 1.0
Er Er19 1 0.02421817 0.75017793 0.98834105 1.0
Bi Bi20 1 0.40567937 0.74958139 0.95911130 1.0
Bi Bi21 1 0.90567937 0.75041861 0.54088870 1.0
Bi Bi22 1 0.59260275 0.25361389 0.03964034 1.0
Bi Bi23 1 0.09260275 0.24638611 0.46035966 1.0
Bi Bi24 1 0.56479171 0.99520298 0.32738715 1.0
Bi Bi25 1 0.06479171 0.50479702 0.17261285 1.0
Bi Bi26 1 0.43527203 0.49473029 0.67316378 1.0
Bi Bi27 1 0.93527203 0.00526971 0.82683622 1.0
Bi Bi28 1 0.43419560 0.00487797 0.67264721 1.0
Bi Bi29 1 0.93419560 0.49512203 0.82735279 1.0
Bi Bi30 1 0.56644867 0.50475890 0.32726132 1.0
Bi Bi31 1 0.06644867 0.99524110 0.17273868 1.0
