Tb5Yb12Tm3Si16
High-Entropy Materials HEAMP-ID: mp-3296868 · Space group: P1 (#1)
Basic Information
Formula
Tb5Yb12Tm3Si16
MP-ID
mp-3296868
Elements
4
Sites
36
Density
7.4019
g/cm³
Volume
858.61
ų
Cell a
7.3686
Å
Cell b
7.7713
Å
Cell c
14.9939
Å
α Angle
90.02
°
β Angle
89.97
°
γ Angle
90.05
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
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 |
|---|---|---|---|
| 11.80 | 7.4970 | 7.3 | (0,0,2) |
| 16.57 | 5.3492 | 3.0 | (1,-1,0) |
| 16.59 | 5.3449 | 2.5 | (1,1,0) |
| 17.60 | 5.0393 | 2.5 | (1,-1,1) |
| 17.61 | 5.0371 | 2.2 | (1,-1,-1) |
| 17.62 | 5.0349 | 2.0 | (1,1,1) |
| 17.62 | 5.0344 | 2.4 | (1,1,-1) |
| 20.39 | 4.3559 | 7.7 | (1,-1,2) |
| 20.40 | 4.3530 | 8.2 | (1,-1,-2) |
| 20.40 | 4.3525 | 7.9 | (1,1,2) |
| 20.41 | 4.3518 | 7.9 | (1,1,-2) |
| 21.13 | 4.2044 | 3.0 | (0,1,-3) |
| 21.14 | 4.2029 | 2.8 | (0,1,3) |
| 22.89 | 3.8857 | 30.1 | (0,2,0) |
| 23.74 | 3.7485 | 69.5 | (0,0,4) |
| 24.16 | 3.6843 | 1.0 | (2,0,0) |
| 24.36 | 3.6533 | 15.5 | (1,-1,3) |
| 24.38 | 3.6509 | 15.4 | (1,1,3) |
| 24.38 | 3.6507 | 15.6 | (1,-1,-3) |
| 24.38 | 3.6503 | 16.2 | (1,1,-3) |
| 24.88 | 3.5784 | 1.0 | (2,0,1) |
| 24.89 | 3.5774 | 1.1 | (2,0,-1) |
| 25.82 | 3.4504 | 26.1 | (0,2,-2) |
| 25.83 | 3.4493 | 27.2 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.74973
eV/atom
Energy/atom
-24.08940
eV/atom
Energy above Hull
0.1035
eV/atom
Uncorrected Energy
-24.0894
eV/atom
Volume/atom
23.85
ų
c/a Ratio
2.0348
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.3535
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.006240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.314%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3884
smaller = more stable mixing
VEC
8.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296868
Reference Citation
The crystal structure and related material properties of Tb5Yb12Tm3Si16 were obtained from the Materials Project database (MP-ID: mp-3296868, 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_Tb5Yb12Tm3Si16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36859406
_cell_length_b 7.77133551
_cell_length_c 14.99392647
_cell_angle_alpha 90.02248494
_cell_angle_beta 89.96570531
_cell_angle_gamma 90.04617248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Yb12Tm3Si16
_chemical_formula_sum 'Tb5 Yb12 Tm3 Si16'
_cell_volume 858.60895790
_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 0.31561301 0.17727654 0.12058439 1.0
Tb Tb1 1 0.81545597 0.32352588 0.37869126 1.0
Tb Tb2 1 0.18438774 0.67710573 0.87882437 1.0
Tb Tb3 1 0.68490621 0.82234119 0.62212427 1.0
Tb Tb4 1 0.31460669 0.17715876 0.37824172 1.0
Yb Yb5 1 0.97371053 0.81455356 0.40353016 1.0
Yb Yb6 1 0.47451818 0.68497138 0.09579926 1.0
Yb Yb7 1 0.52613962 0.31486552 0.59702823 1.0
Yb Yb8 1 0.02554127 0.18475517 0.90378986 1.0
Yb Yb9 1 0.02724160 0.18555466 0.59773960 1.0
Yb Yb10 1 0.52747636 0.31434159 0.90255278 1.0
Yb Yb11 1 0.47288877 0.68565726 0.40276930 1.0
Yb Yb12 1 0.97189760 0.81414227 0.09682421 1.0
Yb Yb13 1 0.35280264 0.02062391 0.74988973 1.0
Yb Yb14 1 0.85250263 0.47912378 0.75068359 1.0
Yb Yb15 1 0.14744144 0.52109312 0.24976475 1.0
Yb Yb16 1 0.64705341 0.97911623 0.24923017 1.0
Tm Tm17 1 0.81491680 0.32380070 0.12162207 1.0
Tm Tm18 1 0.18517316 0.67625183 0.62246495 1.0
Tm Tm19 1 0.68528362 0.82348220 0.87804683 1.0
Si Si20 1 0.86075367 0.53277223 0.53957560 1.0
Si Si21 1 0.36214085 0.96774755 0.96060737 1.0
Si Si22 1 0.64065702 0.03149236 0.46189996 1.0
Si Si23 1 0.13799597 0.46765562 0.03881507 1.0
Si Si24 1 0.14479840 0.46866252 0.46320335 1.0
Si Si25 1 0.64722496 0.03269797 0.03725318 1.0
Si Si26 1 0.35480465 0.96621956 0.53884175 1.0
Si Si27 1 0.85257288 0.53261459 0.96241269 1.0
Si Si28 1 0.97719251 0.88501283 0.75115817 1.0
Si Si29 1 0.47682271 0.61446372 0.74957817 1.0
Si Si30 1 0.52403189 0.38686766 0.24853042 1.0
Si Si31 1 0.02178250 0.11430591 0.24933295 1.0
Si Si32 1 0.24816789 0.39395018 0.74945576 1.0
Si Si33 1 0.74891250 0.10568659 0.75104855 1.0
Si Si34 1 0.25004604 0.89341015 0.24922471 1.0
Si Si35 1 0.75253731 0.60670129 0.24886280 1.0
