Tb13Ho4Th3Sn16
高熵材料 HEAMP-ID: mp-3293145 · Space group: P1 (#1)
Basic Information
Formula
Tb13Ho4Th3Sn16
MP-ID
mp-3293145
Elements
4
Sites
36
Density
8.5640
g/cm³
Volume
1,031.78
ų
Cell a
8.1028
Å
Cell b
8.1686
Å
Cell c
15.5891
Å
α Angle
90.11
°
β Angle
90.41
°
γ Angle
89.85
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 5.67 | 15.5886 | 1.5 | (0,0,1) |
| 11.35 | 7.7943 | 12.9 | (0,0,2) |
| 15.72 | 5.6376 | 2.0 | (1,0,-2) |
| 15.83 | 5.5970 | 2.1 | (1,0,2) |
| 16.37 | 5.4146 | 2.3 | (1,1,-1) |
| 16.42 | 5.3971 | 2.0 | (1,-1,-1) |
| 16.44 | 5.3918 | 1.7 | (1,1,1) |
| 16.46 | 5.3839 | 2.8 | (1,-1,1) |
| 20.24 | 4.3881 | 2.5 | (0,1,-3) |
| 20.27 | 4.3805 | 2.5 | (0,1,3) |
| 22.72 | 3.9141 | 1.3 | (2,0,1) |
| 22.82 | 3.8972 | 4.6 | (0,0,4) |
| 24.50 | 3.6333 | 18.8 | (2,1,0) |
| 24.55 | 3.6256 | 21.0 | (2,-1,0) |
| 25.02 | 3.5588 | 8.9 | (1,2,-1) |
| 25.08 | 3.5509 | 6.6 | (1,2,1) |
| 25.09 | 3.5488 | 6.7 | (1,-2,-1) |
| 25.11 | 3.5464 | 9.6 | (1,-2,1) |
| 25.13 | 3.5442 | 3.6 | (2,1,-1) |
| 25.19 | 3.5357 | 4.4 | (2,-1,-1) |
| 25.21 | 3.5327 | 4.0 | (2,1,1) |
| 25.25 | 3.5270 | 2.7 | (2,-1,1) |
| 27.00 | 3.3023 | 9.4 | (2,1,-2) |
| 27.02 | 3.3000 | 1.3 | (1,2,2) |
Energy Properties
Formation Energy/atom
-0.86171
eV/atom
Energy/atom
-32.91265
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.9127
eV/atom
Volume/atom
28.66
ų
c/a Ratio
1.9239
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.444
Element Family
PostTransition-Noble
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1794
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8059
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.508%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4038
smaller = more stable mixing
VEC
6.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8508
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293145
Reference Citation
The crystal structure and related material properties of Tb13Ho4Th3Sn16 were obtained from the Materials Project database (MP-ID: mp-3293145, 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_Tb13Ho4Th3Sn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10274968
_cell_length_b 8.16858154
_cell_length_c 15.58907689
_cell_angle_alpha 90.11112675
_cell_angle_beta 90.41445404
_cell_angle_gamma 89.84686133
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb13Ho4Th3Sn16
_chemical_formula_sum 'Tb13 Ho4 Th3 Sn16'
_cell_volume 1031.77679450
_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 0.37637526 0.83855176 0.88106293 1.0
Tb Tb1 1 0.87264482 0.66221388 0.62096630 1.0
Tb Tb2 1 0.62717334 0.16036591 0.37796610 1.0
Tb Tb3 1 0.12531508 0.33886530 0.12078196 1.0
Tb Tb4 1 0.62113167 0.15801505 0.12008694 1.0
Tb Tb5 1 0.12556499 0.34137581 0.37838357 1.0
Tb Tb6 1 0.37415106 0.84215705 0.62124244 1.0
Tb Tb7 1 0.87699478 0.65899636 0.88003234 1.0
Tb Tb8 1 0.54089246 0.32711318 0.89647483 1.0
Tb Tb9 1 0.03739923 0.17558832 0.60317690 1.0
Tb Tb10 1 0.46448236 0.67586088 0.39715132 1.0
Tb Tb11 1 0.96050548 0.82249932 0.10403524 1.0
Tb Tb12 1 0.46836022 0.67386559 0.10061312 1.0
Ho Ho13 1 0.20797318 0.50274683 0.75145681 1.0
Ho Ho14 1 0.70750065 0.99752920 0.74991898 1.0
Ho Ho15 1 0.79202163 0.49741379 0.24846212 1.0
Ho Ho16 1 0.29262279 0.00208908 0.24828780 1.0
Th Th17 1 0.97475399 0.82013660 0.40089733 1.0
Th Th18 1 0.52477593 0.32177881 0.59763689 1.0
Th Th19 1 0.02892094 0.17985718 0.90222496 1.0
Sn Sn20 1 0.27788885 0.02382437 0.04602031 1.0
Sn Sn21 1 0.78131852 0.47188708 0.45473595 1.0
Sn Sn22 1 0.71906727 0.97346837 0.54504343 1.0
Sn Sn23 1 0.22432682 0.52653198 0.95564207 1.0
Sn Sn24 1 0.71598362 0.96461965 0.95704409 1.0
Sn Sn25 1 0.21191443 0.54087976 0.54158958 1.0
Sn Sn26 1 0.28759484 0.03959132 0.45836769 1.0
Sn Sn27 1 0.78335455 0.46410519 0.04249856 1.0
Sn Sn28 1 0.57252594 0.62547952 0.74960059 1.0
Sn Sn29 1 0.07295441 0.87504273 0.75120096 1.0
Sn Sn30 1 0.42759412 0.37573132 0.24961090 1.0
Sn Sn31 1 0.92723415 0.12471264 0.25025683 1.0
Sn Sn32 1 0.33848314 0.14473047 0.75253686 1.0
Sn Sn33 1 0.83841456 0.35574060 0.74723055 1.0
Sn Sn34 1 0.65808779 0.85248543 0.25033371 1.0
Sn Sn35 1 0.16369613 0.64414969 0.24743002 1.0
