TmLu2Ni19B10
高熵材料 HEAMP-ID: mp-3295219 · Space group: Cm (#8)
Basic Information
Formula
TmLu2Ni19B10
MP-ID
mp-3295219
Elements
4
Sites
32
Density
9.0715
g/cm³
Volume
318.90
ų
Cell a
7.8059
Å
Cell b
7.8059
Å
Cell c
5.6965
Å
α Angle
88.81
°
β Angle
88.81
°
γ Angle
66.79
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 13.59 | 6.5153 | 2.8 | (1,1,0) |
| 19.77 | 4.4902 | 6.8 | (1,0,1) |
| 20.04 | 4.4306 | 25.6 | (1,0,-1) |
| 20.46 | 4.3417 | 6.8 | (1,1,1) |
| 20.67 | 4.2962 | 6.5 | (1,-1,0) |
| 22.94 | 3.8764 | 28.6 | (2,1,0) |
| 24.82 | 3.5866 | 1.1 | (0,2,0) |
| 24.82 | 3.5866 | 1.1 | (2,0,0) |
| 25.98 | 3.4297 | 2.8 | (1,-1,-1) |
| 25.98 | 3.4297 | 2.8 | (1,-1,1) |
| 27.38 | 3.2576 | 4.4 | (2,2,0) |
| 27.55 | 3.2382 | 1.3 | (1,2,1) |
| 27.55 | 3.2382 | 1.3 | (2,1,1) |
| 28.13 | 3.1718 | 2.7 | (1,2,-1) |
| 28.13 | 3.1718 | 2.7 | (2,1,-1) |
| 29.24 | 3.0538 | 18.6 | (2,0,1) |
| 31.42 | 2.8474 | 1.8 | (0,0,2) |
| 33.71 | 2.6590 | 12.7 | (0,1,2) |
| 33.71 | 2.6590 | 12.7 | (1,0,2) |
| 34.04 | 2.6341 | 6.1 | (1,0,-2) |
| 34.05 | 2.6333 | 3.0 | (1,1,2) |
| 34.55 | 2.5958 | 20.8 | (3,1,0) |
| 34.70 | 2.5855 | 13.9 | (1,1,-2) |
| 35.84 | 2.5055 | 15.1 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.45374
eV/atom
Energy/atom
-13.34115
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3412
eV/atom
Volume/atom
9.97
ų
c/a Ratio
0.7298
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0039
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.594
Element Family
3d-TM
Solute Fraction
0.406
Interstitial Fraction
0.313
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9546
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9365
J/mol·K
Ω Parameter
0.4143
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.223%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2100
smaller = more stable mixing
VEC
7.406
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.109
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6886
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295219
Reference Citation
The crystal structure and related material properties of TmLu2Ni19B10 were obtained from the Materials Project database (MP-ID: mp-3295219, 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_TmLu2Ni19B10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80593846
_cell_length_b 7.80593967
_cell_length_c 5.69647439
_cell_angle_alpha 88.80645048
_cell_angle_beta 88.80645470
_cell_angle_gamma 66.78570696
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLu2Ni19B10
_chemical_formula_sum 'Tm1 Lu2 Ni19 B10'
_cell_volume 318.89982264
_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
Tm Tm0 1 0.37415076 0.37415076 0.38565580 1.0
Lu Lu1 1 0.62650857 0.62650857 0.61525117 1.0
Lu Lu2 1 0.00000498 0.00000498 0.00037458 1.0
Ni Ni3 1 0.18119459 0.18119459 0.72975834 1.0
Ni Ni4 1 0.48346353 0.95407245 0.30212844 1.0
Ni Ni5 1 0.95407245 0.48346353 0.30212844 1.0
Ni Ni6 1 0.51679458 0.04541197 0.69763229 1.0
Ni Ni7 1 0.04541197 0.51679458 0.69763229 1.0
Ni Ni8 1 0.12183408 0.62418495 0.07305335 1.0
Ni Ni9 1 0.62418495 0.12183408 0.07305335 1.0
Ni Ni10 1 0.87742453 0.37644856 0.92626529 1.0
Ni Ni11 1 0.71104562 0.22965851 0.69921208 1.0
Ni Ni12 1 0.77080474 0.28903506 0.30067556 1.0
Ni Ni13 1 0.28903506 0.77080474 0.30067556 1.0
Ni Ni14 1 0.22965851 0.71104562 0.69921208 1.0
Ni Ni15 1 0.16144971 0.16144971 0.29376381 1.0
Ni Ni16 1 0.83837336 0.83837336 0.70650110 1.0
Ni Ni17 1 0.62206487 0.62206487 0.12911779 1.0
Ni Ni18 1 0.37756064 0.37756064 0.87203102 1.0
Ni Ni19 1 0.99995975 0.99995975 0.50017777 1.0
Ni Ni20 1 0.37644856 0.87742453 0.92626529 1.0
Ni Ni21 1 0.81841013 0.81841013 0.27050275 1.0
B B22 1 0.06619717 0.69875507 0.43026791 1.0
B B23 1 0.30256510 0.93334505 0.56968307 1.0
B B24 1 0.93334505 0.30256510 0.56968307 1.0
B B25 1 0.85812032 0.64864831 0.97462939 1.0
B B26 1 0.64864831 0.85812032 0.97462939 1.0
B B27 1 0.14136285 0.35112548 0.02528148 1.0
B B28 1 0.61508259 0.38493815 0.99960758 1.0
B B29 1 0.38493815 0.61508259 0.99960758 1.0
B B30 1 0.69875507 0.06619717 0.43026791 1.0
B B31 1 0.35112548 0.14136285 0.02528148 1.0
