Tb4Er15LuBi12
高熵材料 HEAMP-ID: mp-3293329 · Space group: Pm (#6)
Basic Information
Formula
Tb4Er15LuBi12
MP-ID
mp-3293329
Elements
4
Sites
32
Density
10.5451
g/cm³
Volume
917.63
ų
Cell a
8.1823
Å
Cell b
9.3752
Å
Cell c
11.9622
Å
α Angle
90.00
°
β Angle
90.05
°
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 |
|---|---|---|---|
| 13.10 | 6.7562 | 1.1 | (1,0,-1) |
| 13.11 | 6.7508 | 1.2 | (1,0,1) |
| 14.81 | 5.9811 | 2.8 | (0,0,2) |
| 18.93 | 4.6876 | 1.8 | (0,2,0) |
| 21.72 | 4.0912 | 4.5 | (2,0,0) |
| 22.97 | 3.8720 | 4.3 | (2,0,-1) |
| 22.98 | 3.8700 | 4.1 | (2,0,1) |
| 23.09 | 3.8514 | 10.2 | (1,2,-1) |
| 23.10 | 3.8504 | 10.3 | (1,2,1) |
| 23.73 | 3.7497 | 4.3 | (2,1,0) |
| 24.12 | 3.6895 | 7.1 | (0,2,2) |
| 24.26 | 3.6693 | 1.9 | (0,1,3) |
| 24.83 | 3.5856 | 19.8 | (1,0,-3) |
| 24.85 | 3.5832 | 20.3 | (1,0,3) |
| 26.50 | 3.3640 | 1.7 | (1,2,-2) |
| 26.51 | 3.3627 | 1.6 | (1,2,2) |
| 26.62 | 3.3491 | 1.2 | (1,1,-3) |
| 26.63 | 3.3471 | 1.2 | (1,1,3) |
| 29.54 | 3.0236 | 13.4 | (0,3,1) |
| 29.88 | 2.9905 | 19.6 | (0,0,4) |
| 29.93 | 2.9853 | 90.0 | (2,2,-1) |
| 29.94 | 2.9844 | 90.1 | (2,2,1) |
| 31.31 | 2.8567 | 34.4 | (2,0,-3) |
| 31.34 | 2.8543 | 34.2 | (2,0,3) |
Energy Properties
Formation Energy/atom
-0.78735
eV/atom
Energy/atom
-43.72155
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.7216
eV/atom
Volume/atom
28.68
ų
c/a Ratio
1.4620
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.2010
μB
Mag. Ordering
FM
Mag. Sites
19
Magnetization/Volume
0.003490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.469
Element Family
Lanthanide
Solute Fraction
0.531
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0912
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0723
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
0.3930
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
0.7871
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293329
Reference Citation
The crystal structure and related material properties of Tb4Er15LuBi12 were obtained from the Materials Project database (MP-ID: mp-3293329, 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_Tb4Er15LuBi12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18232214
_cell_length_b 9.37519402
_cell_length_c 11.96218434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04917758
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Er15LuBi12
_chemical_formula_sum 'Tb4 Er15 Lu1 Bi12'
_cell_volume 917.62908090
_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 0.31548780 0.25000000 0.21715286 1.0
Tb Tb1 1 0.81581585 0.25000000 0.28227534 1.0
Tb Tb2 1 0.68396617 0.75000000 0.78303091 1.0
Tb Tb3 1 0.18410851 0.75000000 0.71754581 1.0
Er Er4 1 0.35378001 0.75000000 0.21570767 1.0
Er Er5 1 0.85410376 0.75000000 0.28357112 1.0
Er Er6 1 0.64612728 0.25000000 0.78417970 1.0
Er Er7 1 0.14621215 0.25000000 0.71597935 1.0
Er Er8 1 0.69285640 0.56535172 0.05991854 1.0
Er Er9 1 0.19223496 0.93493025 0.43978693 1.0
Er Er10 1 0.30730294 0.06497146 0.94003707 1.0
Er Er11 1 0.80753913 0.43497178 0.56019692 1.0
Er Er12 1 0.30730294 0.43502854 0.94003707 1.0
Er Er13 1 0.80753913 0.06502822 0.56019692 1.0
Er Er14 1 0.69285640 0.93464828 0.05991854 1.0
Er Er15 1 0.19223496 0.56506975 0.43978693 1.0
Er Er16 1 0.47672951 0.25000000 0.48853613 1.0
Er Er17 1 0.97689426 0.25000000 0.01133507 1.0
Er Er18 1 0.52308247 0.75000000 0.51139090 1.0
Lu Lu19 1 0.02258154 0.75000000 0.98916171 1.0
Bi Bi20 1 0.40421905 0.75000000 0.96005210 1.0
Bi Bi21 1 0.90546585 0.75000000 0.53980755 1.0
Bi Bi22 1 0.59432925 0.25000000 0.03987890 1.0
Bi Bi23 1 0.09421246 0.25000000 0.46005694 1.0
Bi Bi24 1 0.56567316 0.99444174 0.32680020 1.0
Bi Bi25 1 0.06571615 0.50613832 0.17253165 1.0
Bi Bi26 1 0.43468448 0.49453751 0.67335938 1.0
Bi Bi27 1 0.93543532 0.00452777 0.82753778 1.0
Bi Bi28 1 0.43468448 0.00546249 0.67335938 1.0
Bi Bi29 1 0.93543532 0.49547223 0.82753778 1.0
Bi Bi30 1 0.56567316 0.50555826 0.32680020 1.0
Bi Bi31 1 0.06571615 0.99386168 0.17253165 1.0
