Y8Ta12Si15P
高熵材料 HEAMP-ID: mp-3293668 · Space group: P1 (#1)
Basic Information
Formula
Y8Ta12Si15P
MP-ID
mp-3293668
Elements
4
Sites
36
Density
8.6576
g/cm³
Volume
639.63
ų
Cell a
6.8371
Å
Cell b
7.0435
Å
Cell c
13.2824
Å
α Angle
89.97
°
β Angle
89.88
°
γ Angle
90.08
°
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 |
|---|---|---|---|
| 13.33 | 6.6412 | 71.6 | (0,0,2) |
| 14.23 | 6.2242 | 94.8 | (0,1,1) |
| 14.24 | 6.2211 | 88.3 | (0,1,-1) |
| 18.07 | 4.9092 | 27.3 | (1,-1,0) |
| 18.09 | 4.9026 | 28.7 | (1,1,0) |
| 19.27 | 4.6063 | 3.5 | (1,-1,1) |
| 19.28 | 4.6032 | 4.1 | (1,-1,-1) |
| 19.29 | 4.6021 | 3.3 | (1,1,1) |
| 19.31 | 4.5965 | 4.2 | (1,1,-1) |
| 22.51 | 3.9497 | 10.3 | (1,-1,2) |
| 22.52 | 3.9479 | 10.7 | (1,1,2) |
| 22.53 | 3.9457 | 10.2 | (1,-1,-2) |
| 22.56 | 3.9407 | 10.0 | (1,1,-2) |
| 23.73 | 3.7494 | 5.1 | (0,1,3) |
| 23.74 | 3.7474 | 5.3 | (0,1,-3) |
| 25.29 | 3.5217 | 7.2 | (0,2,0) |
| 26.07 | 3.4185 | 7.4 | (2,0,0) |
| 26.85 | 3.3206 | 49.4 | (0,0,4) |
| 26.92 | 3.3123 | 3.4 | (2,0,1) |
| 26.94 | 3.3090 | 3.4 | (2,0,-1) |
| 27.11 | 3.2895 | 32.4 | (1,-1,3) |
| 27.11 | 3.2890 | 31.6 | (1,1,3) |
| 27.14 | 3.2861 | 32.9 | (1,-1,-3) |
| 27.16 | 3.2828 | 34.4 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.81887
eV/atom
Energy/atom
-25.43607
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.4361
eV/atom
Volume/atom
17.77
ų
c/a Ratio
1.9427
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0053
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 · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1648
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6839
J/mol·K
Ω Parameter
0.4505
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.622%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2864
smaller = more stable mixing
VEC
4.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-47.467
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8402
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293668
Reference Citation
The crystal structure and related material properties of Y8Ta12Si15P were obtained from the Materials Project database (MP-ID: mp-3293668, 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_Y8Ta12Si15P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83707267
_cell_length_b 7.04345035
_cell_length_c 13.28238862
_cell_angle_alpha 89.96506181
_cell_angle_beta 89.88272910
_cell_angle_gamma 90.07670140
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y8Ta12Si15P
_chemical_formula_sum 'Y8 Ta12 Si15 P1'
_cell_volume 639.63240226
_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
Y Y0 1 0.50308333 0.32911509 0.09614410 1.0
Y Y1 1 0.00257438 0.17446165 0.40542091 1.0
Y Y2 1 0.49634101 0.67069107 0.59572976 1.0
Y Y3 1 0.99718416 0.82919672 0.90380733 1.0
Y Y4 1 0.49723721 0.67064518 0.90379260 1.0
Y Y5 1 0.99861039 0.82565660 0.59540206 1.0
Y Y6 1 0.50085989 0.32813247 0.40414778 1.0
Y Y7 1 0.00318046 0.17036564 0.09608780 1.0
Ta Ta8 1 0.66307388 0.01074153 0.74919269 1.0
Ta Ta9 1 0.16287722 0.48958014 0.74923967 1.0
Ta Ta10 1 0.33725768 0.98923026 0.25064268 1.0
Ta Ta11 1 0.83755170 0.50992376 0.25066937 1.0
Ta Ta12 1 0.84111099 0.32709630 0.62392049 1.0
Ta Ta13 1 0.33693269 0.17620859 0.87375094 1.0
Ta Ta14 1 0.16219346 0.67574067 0.12630207 1.0
Ta Ta15 1 0.66015603 0.82562169 0.37450887 1.0
Ta Ta16 1 0.16194031 0.67174279 0.37607608 1.0
Ta Ta17 1 0.66309952 0.82433528 0.12600925 1.0
Ta Ta18 1 0.83811309 0.32443050 0.87355054 1.0
Ta Ta19 1 0.33707880 0.17723886 0.62489689 1.0
Si Si20 1 0.79683981 0.62566863 0.74982814 1.0
Si Si21 1 0.29750293 0.87557617 0.74994248 1.0
Si Si22 1 0.20317726 0.37415347 0.24982455 1.0
Si Si23 1 0.70402067 0.12537691 0.25012499 1.0
Si Si24 1 0.54252506 0.37740575 0.74933529 1.0
Si Si25 1 0.04086656 0.12140109 0.74922596 1.0
Si Si26 1 0.45832121 0.62157474 0.25028738 1.0
Si Si27 1 0.95941535 0.87771462 0.25122109 1.0
Si Si28 1 0.66382247 0.03743337 0.54163229 1.0
Si Si29 1 0.16279744 0.46332279 0.95884020 1.0
Si Si30 1 0.33772405 0.96306267 0.04124104 1.0
Si Si31 1 0.82868044 0.53991404 0.45736449 1.0
Si Si32 1 0.33583876 0.96274930 0.45867407 1.0
Si Si33 1 0.83726943 0.53666744 0.04111795 1.0
Si Si34 1 0.66269574 0.03704383 0.95890787 1.0
P P35 1 0.16804563 0.46078039 0.54313931 1.0
