Ho8Ti9Si16W3
高熵材料 HEAMP-ID: mp-3293391 · Space group: C2 (#5)
Basic Information
Formula
Ho8Ti9Si16W3
MP-ID
mp-3293391
Elements
4
Sites
36
Density
7.3545
g/cm³
Volume
621.17
ų
Cell a
6.9588
Å
Cell b
6.9588
Å
Cell c
12.8275
Å
α Angle
90.02
°
β Angle
89.98
°
γ Angle
89.91
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 6.89 | 12.8275 | 15.1 | (0,0,1) |
| 12.72 | 6.9588 | 8.0 | (1,0,0) |
| 13.81 | 6.4138 | 3.4 | (0,0,2) |
| 14.48 | 6.1178 | 12.8 | (1,0,1) |
| 14.48 | 6.1156 | 1.9 | (1,0,-1) |
| 18.01 | 4.9244 | 7.3 | (1,1,0) |
| 18.04 | 4.9168 | 21.4 | (1,-1,0) |
| 18.81 | 4.7172 | 2.6 | (1,0,2) |
| 18.82 | 4.7151 | 2.5 | (1,0,-2) |
| 19.31 | 4.5973 | 50.4 | (1,1,1) |
| 19.33 | 4.5920 | 22.6 | (1,-1,1) |
| 19.34 | 4.5902 | 50.5 | (1,-1,-1) |
| 20.77 | 4.2758 | 1.0 | (0,0,3) |
| 22.77 | 3.9059 | 14.1 | (1,1,2) |
| 22.78 | 3.9033 | 4.3 | (1,-1,2) |
| 22.80 | 3.9010 | 4.8 | (1,-1,-2) |
| 24.43 | 3.6438 | 3.3 | (1,0,3) |
| 24.44 | 3.6424 | 2.1 | (1,0,-3) |
| 25.60 | 3.4794 | 1.3 | (2,0,0) |
| 26.54 | 3.3584 | 2.2 | (2,0,1) |
| 26.55 | 3.3577 | 4.0 | (2,0,-1) |
| 27.63 | 3.2286 | 6.9 | (1,1,3) |
| 27.64 | 3.2274 | 10.5 | (1,-1,3) |
| 27.66 | 3.2255 | 2.4 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.81508
eV/atom
Energy/atom
-19.53658
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.5366
eV/atom
Volume/atom
17.25
ų
c/a Ratio
1.8434
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7903
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001270
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
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.5550
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.364%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3310
smaller = more stable mixing
VEC
5.722
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.056
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9005
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293391
Reference Citation
The crystal structure and related material properties of Ho8Ti9Si16W3 were obtained from the Materials Project database (MP-ID: mp-3293391, 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_Ho8Ti9Si16W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95880099
_cell_length_b 6.95880099
_cell_length_c 12.82749792
_cell_angle_alpha 90.02459478
_cell_angle_beta 89.97540522
_cell_angle_gamma 89.91147909
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho8Ti9Si16W3
_chemical_formula_sum 'Ho8 Ti9 Si16 W3'
_cell_volume 621.16959244
_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
Ho Ho0 1 0.33917997 0.00025756 0.46659320 1.0
Ho Ho1 1 0.49903117 0.84041318 0.71839065 1.0
Ho Ho2 1 0.49929391 0.15931448 0.21642608 1.0
Ho Ho3 1 0.84041318 0.49903117 0.28160935 1.0
Ho Ho4 1 0.15931448 0.49929391 0.78357392 1.0
Ho Ho5 1 0.66039467 0.00107966 0.96710458 1.0
Ho Ho6 1 0.00025756 0.33917997 0.53340680 1.0
Ho Ho7 1 0.00107966 0.66039467 0.03289542 1.0
Ti Ti8 1 0.67267175 0.67267175 0.50000000 1.0
Ti Ti9 1 0.15320945 0.00949616 0.87671803 1.0
Ti Ti10 1 0.49024157 0.65407613 0.12615226 1.0
Ti Ti11 1 0.50920153 0.34567171 0.62878000 1.0
Ti Ti12 1 0.65407613 0.49024157 0.87384774 1.0
Ti Ti13 1 0.34567171 0.50920153 0.37122000 1.0
Ti Ti14 1 0.84830202 0.99148292 0.37560365 1.0
Ti Ti15 1 0.00949616 0.15320945 0.12328197 1.0
Ti Ti16 1 0.99148292 0.84830202 0.62439635 1.0
Si Si17 1 0.20003105 0.13045216 0.68491370 1.0
Si Si18 1 0.37034612 0.70016497 0.93455853 1.0
Si Si19 1 0.63045575 0.29787856 0.43492007 1.0
Si Si20 1 0.70016497 0.37034612 0.06544147 1.0
Si Si21 1 0.29787856 0.63045575 0.56507993 1.0
Si Si22 1 0.79960482 0.86995636 0.18461176 1.0
Si Si23 1 0.13045216 0.20003105 0.31508630 1.0
Si Si24 1 0.86995636 0.79960482 0.81538824 1.0
Si Si25 1 0.29210698 0.95354177 0.06429277 1.0
Si Si26 1 0.54652521 0.79185475 0.31417390 1.0
Si Si27 1 0.45275620 0.20810200 0.81556426 1.0
Si Si28 1 0.79185475 0.54652521 0.68582610 1.0
Si Si29 1 0.20810200 0.45275620 0.18443574 1.0
Si Si30 1 0.70750623 0.04795016 0.56600601 1.0
Si Si31 1 0.95354177 0.29210698 0.93570723 1.0
Si Si32 1 0.04795016 0.70750623 0.43399399 1.0
W W33 1 0.32668984 0.32668984 0.00000000 1.0
W W34 1 0.17402448 0.82673475 0.24863142 1.0
W W35 1 0.82673475 0.17402448 0.75136858 1.0
