Yb8Si16Tc11Mo
高熵材料 HEAMP-ID: mp-3295332 · Space group: P1 (#1)
Basic Information
Formula
Yb8Si16Tc11Mo
MP-ID
mp-3295332
Elements
4
Sites
36
Density
8.7502
g/cm³
Volume
570.76
ų
Cell a
6.7037
Å
Cell b
6.7869
Å
Cell c
12.5450
Å
α Angle
89.99
°
β Angle
89.91
°
γ Angle
89.95
°
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 |
|---|---|---|---|
| 14.12 | 6.2725 | 3.7 | (0,0,2) |
| 14.84 | 5.9695 | 3.5 | (0,1,1) |
| 14.84 | 5.9691 | 2.9 | (0,1,-1) |
| 18.60 | 4.7715 | 10.7 | (1,1,0) |
| 18.61 | 4.7673 | 11.2 | (1,-1,0) |
| 23.41 | 3.7998 | 14.1 | (1,1,2) |
| 23.43 | 3.7975 | 14.8 | (1,-1,2) |
| 23.44 | 3.7953 | 15.0 | (1,1,-2) |
| 23.45 | 3.7934 | 15.5 | (1,-1,-2) |
| 25.01 | 3.5603 | 35.6 | (0,1,3) |
| 25.01 | 3.5600 | 35.8 | (0,1,-3) |
| 26.26 | 3.3935 | 7.6 | (0,2,0) |
| 26.59 | 3.3518 | 29.8 | (2,0,0) |
| 28.36 | 3.1468 | 13.1 | (1,1,3) |
| 28.38 | 3.1454 | 12.5 | (1,-1,3) |
| 28.40 | 3.1429 | 13.3 | (1,1,-3) |
| 28.41 | 3.1419 | 13.5 | (1,-1,-3) |
| 28.46 | 3.1363 | 62.9 | (0,0,4) |
| 29.49 | 3.0287 | 11.2 | (1,2,0) |
| 29.51 | 3.0266 | 11.0 | (1,-2,0) |
| 29.72 | 3.0064 | 15.7 | (2,1,0) |
| 29.74 | 3.0043 | 16.1 | (2,-1,0) |
| 29.94 | 2.9848 | 11.5 | (0,2,2) |
| 29.94 | 2.9846 | 11.5 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.74034
eV/atom
Energy/atom
-21.41530
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.4153
eV/atom
Volume/atom
15.85
ų
c/a Ratio
1.8714
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0069
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
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
11.7892
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.425%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3391
smaller = more stable mixing
VEC
6.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.481
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295332
Reference Citation
The crystal structure and related material properties of Yb8Si16Tc11Mo were obtained from the Materials Project database (MP-ID: mp-3295332, 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_Yb8Si16Tc11Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70368396
_cell_length_b 6.78690968
_cell_length_c 12.54500989
_cell_angle_alpha 89.99493903
_cell_angle_beta 89.90586012
_cell_angle_gamma 89.94940538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb8Si16Tc11Mo
_chemical_formula_sum 'Yb8 Si16 Tc11 Mo1'
_cell_volume 570.76305253
_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
Yb Yb0 1 0.49155791 0.66007213 0.58943582 1.0
Yb Yb1 1 0.99129192 0.84011531 0.91088134 1.0
Yb Yb2 1 0.50937256 0.34147126 0.08900027 1.0
Yb Yb3 1 0.00914157 0.15795856 0.40954325 1.0
Yb Yb4 1 0.50719820 0.34209038 0.41020140 1.0
Yb Yb5 1 0.00930071 0.15770243 0.08948630 1.0
Yb Yb6 1 0.49308973 0.65822390 0.91116719 1.0
Yb Yb7 1 0.99138683 0.84160301 0.59048716 1.0
Si Si8 1 0.65075205 0.95390831 0.44785892 1.0
Si Si9 1 0.15131279 0.54672385 0.05154154 1.0
Si Si10 1 0.34788791 0.04625000 0.94850965 1.0
Si Si11 1 0.84587472 0.45374242 0.54968709 1.0
Si Si12 1 0.34817961 0.04476816 0.54986797 1.0
Si Si13 1 0.85133173 0.45173730 0.94795426 1.0
Si Si14 1 0.65074418 0.95307974 0.05115861 1.0
Si Si15 1 0.14939546 0.54785906 0.44726887 1.0
Si Si16 1 0.47097400 0.35747414 0.75072814 1.0
Si Si17 1 0.96735144 0.14395487 0.75443901 1.0
Si Si18 1 0.52993793 0.64403696 0.24931305 1.0
Si Si19 1 0.03095723 0.85387453 0.24993688 1.0
Si Si20 1 0.68620134 0.86420679 0.75007204 1.0
Si Si21 1 0.18972690 0.63804505 0.75062211 1.0
Si Si22 1 0.31417841 0.13640168 0.24951072 1.0
Si Si23 1 0.81391500 0.36319480 0.24967926 1.0
Tc Tc24 1 0.67235646 0.15753514 0.62649551 1.0
Tc Tc25 1 0.17938020 0.34613494 0.87631974 1.0
Tc Tc26 1 0.32600662 0.84550444 0.12695668 1.0
Tc Tc27 1 0.82197094 0.65577609 0.37198342 1.0
Tc Tc28 1 0.32745459 0.84556467 0.37160805 1.0
Tc Tc29 1 0.82458552 0.65481236 0.12677109 1.0
Tc Tc30 1 0.67279290 0.15467555 0.87374503 1.0
Tc Tc31 1 0.82944951 0.50272434 0.75056077 1.0
Tc Tc32 1 0.32904073 0.99751622 0.75068336 1.0
Tc Tc33 1 0.17189948 0.49779815 0.24934278 1.0
Tc Tc34 1 0.67295195 0.00241207 0.24942137 1.0
Mo Mo35 1 0.17105195 0.34105041 0.62776033 1.0
