Tm4Lu6SiSb5
High-Entropy Materials HEAMP-ID: mp-3292460 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Tm4Lu6SiSb5
MP-ID
mp-3292460
Elements
4
Sites
32
Density
9.5534
g/cm³
Volume
821.25
ų
Cell a
7.8959
Å
Cell b
8.9633
Å
Cell c
11.6041
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmn2_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 |
|---|---|---|---|
| 13.56 | 6.5280 | 3.1 | (1,0,1) |
| 14.95 | 5.9248 | 1.5 | (1,1,0) |
| 18.21 | 4.8707 | 1.0 | (0,1,2) |
| 18.98 | 4.6755 | 1.4 | (1,0,2) |
| 19.81 | 4.4816 | 2.2 | (0,2,0) |
| 21.44 | 4.1454 | 1.6 | (1,1,2) |
| 24.09 | 3.6947 | 3.7 | (1,2,1) |
| 25.07 | 3.5515 | 1.1 | (0,1,3) |
| 25.11 | 3.5468 | 3.0 | (0,2,2) |
| 25.65 | 3.4736 | 1.2 | (1,0,3) |
| 25.83 | 3.4497 | 4.8 | (2,1,1) |
| 27.32 | 3.2640 | 2.2 | (2,0,2) |
| 27.57 | 3.2354 | 23.0 | (1,2,2) |
| 29.12 | 3.0670 | 2.8 | (2,1,2) |
| 30.17 | 2.9624 | 1.5 | (2,2,0) |
| 30.82 | 2.9010 | 11.5 | (0,0,4) |
| 31.16 | 2.8704 | 100.0 | (2,2,1) |
| 32.03 | 2.7944 | 26.4 | (1,3,0) |
| 32.40 | 2.7629 | 40.6 | (2,0,3) |
| 32.44 | 2.7601 | 3.9 | (0,1,4) |
| 32.62 | 2.7455 | 80.6 | (1,2,3) |
| 32.89 | 2.7231 | 70.0 | (1,0,4) |
| 32.97 | 2.7167 | 4.6 | (1,3,1) |
| 33.74 | 2.6563 | 7.5 | (0,3,2) |
Energy Properties
Formation Energy/atom
-0.96025
eV/atom
Energy/atom
-32.60205
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.6021
eV/atom
Volume/atom
25.66
ų
c/a Ratio
1.4697
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7787
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.002170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.063
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2512
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4021
J/mol·K
Ω Parameter
36.8525
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.085%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3711
smaller = more stable mixing
VEC
5.813
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.442
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9025
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292460
Reference Citation
The crystal structure and related material properties of Tm4Lu6SiSb5 were obtained from the Materials Project database (MP-ID: mp-3292460, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Tm4Lu6SiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89585729
_cell_length_b 8.96324968
_cell_length_c 11.60412702
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4Lu6SiSb5
_chemical_formula_sum 'Tm8 Lu12 Si2 Sb10'
_cell_volume 821.25354790
_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
Tm Tm0 1 0.17874045 0.75000000 0.22775401 1.0
Tm Tm1 1 0.67874045 0.25000000 0.27224599 1.0
Tm Tm2 1 0.83447494 0.25000000 0.78596127 1.0
Tm Tm3 1 0.33447494 0.75000000 0.71403873 1.0
Tm Tm4 1 0.64472563 0.75000000 0.29423692 1.0
Tm Tm5 1 0.14472563 0.25000000 0.20576308 1.0
Tm Tm6 1 0.34376119 0.25000000 0.71041859 1.0
Tm Tm7 1 0.84376119 0.75000000 0.78958141 1.0
Lu Lu8 1 0.81169348 0.95206068 0.06667926 1.0
Lu Lu9 1 0.31169348 0.04793932 0.43332074 1.0
Lu Lu10 1 0.18176300 0.43295682 0.93724136 1.0
Lu Lu11 1 0.68176300 0.56704318 0.56275864 1.0
Lu Lu12 1 0.18176300 0.06704318 0.93724136 1.0
Lu Lu13 1 0.68176300 0.93295682 0.56275864 1.0
Lu Lu14 1 0.81169348 0.54793932 0.06667926 1.0
Lu Lu15 1 0.31169348 0.45206068 0.43332074 1.0
Lu Lu16 1 0.53307021 0.25000000 0.99503609 1.0
Lu Lu17 1 0.03307021 0.75000000 0.50496391 1.0
Lu Lu18 1 0.47727822 0.75000000 0.00424087 1.0
Lu Lu19 1 0.97727822 0.25000000 0.49575913 1.0
Si Si20 1 0.90865273 0.25000000 0.02486333 1.0
Si Si21 1 0.40865273 0.75000000 0.47513667 1.0
Sb Sb22 1 0.93597158 0.98859438 0.32707471 1.0
Sb Sb23 1 0.43597158 0.01140562 0.17292529 1.0
Sb Sb24 1 0.06271653 0.49082316 0.67421051 1.0
Sb Sb25 1 0.56271653 0.50917684 0.82578949 1.0
Sb Sb26 1 0.06271653 0.00917684 0.67421051 1.0
Sb Sb27 1 0.56271653 0.99082316 0.82578949 1.0
Sb Sb28 1 0.93597158 0.51140562 0.32707471 1.0
Sb Sb29 1 0.43597158 0.48859438 0.17292529 1.0
Sb Sb30 1 0.09500744 0.75000000 0.97627535 1.0
Sb Sb31 1 0.59500744 0.25000000 0.52372465 1.0
