Ho8Ti3Si16W9
高熵材料 HEAMP-ID: mp-3295224 · Space group: C2 (#5)
Basic Information
Formula
Ho8Ti3Si16W9
MP-ID
mp-3295224
Elements
4
Sites
36
Density
9.8881
g/cm³
Volume
599.01
ų
Cell a
6.8632
Å
Cell b
6.8632
Å
Cell c
12.7172
Å
α Angle
90.02
°
β Angle
89.98
°
γ Angle
89.80
°
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 |
|---|---|---|---|
| 6.95 | 12.7172 | 10.8 | (0,0,1) |
| 12.90 | 6.8631 | 5.4 | (1,0,0) |
| 13.93 | 6.3586 | 2.3 | (0,0,2) |
| 14.67 | 6.0386 | 6.8 | (1,0,-1) |
| 18.25 | 4.8613 | 1.1 | (1,1,0) |
| 18.31 | 4.8447 | 4.8 | (1,-1,0) |
| 19.02 | 4.6654 | 2.7 | (1,0,2) |
| 19.03 | 4.6634 | 3.1 | (1,0,-2) |
| 19.55 | 4.5408 | 1.8 | (1,1,1) |
| 19.60 | 4.5282 | 7.2 | (1,-1,1) |
| 23.03 | 3.8619 | 1.8 | (1,1,2) |
| 24.68 | 3.6073 | 12.3 | (1,0,3) |
| 24.69 | 3.6059 | 5.6 | (1,0,-3) |
| 25.97 | 3.4316 | 17.8 | (2,0,0) |
| 26.91 | 3.3134 | 33.3 | (2,0,1) |
| 26.91 | 3.3127 | 43.2 | (2,0,-1) |
| 27.93 | 3.1950 | 53.1 | (1,1,3) |
| 27.96 | 3.1912 | 27.3 | (1,-1,3) |
| 27.98 | 3.1893 | 14.2 | (1,-1,-3) |
| 28.07 | 3.1793 | 1.5 | (0,0,4) |
| 29.58 | 3.0204 | 58.1 | (2,0,2) |
| 29.59 | 3.0193 | 81.5 | (2,0,-2) |
| 29.91 | 2.9876 | 3.7 | (2,1,1) |
| 29.91 | 2.9873 | 17.0 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.66464
eV/atom
Energy/atom
-25.79115
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.7912
eV/atom
Volume/atom
16.64
ų
c/a Ratio
1.8530
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0077
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
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.9522
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.333%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3992
smaller = more stable mixing
VEC
6.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.204
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-3295224
Reference Citation
The crystal structure and related material properties of Ho8Ti3Si16W9 were obtained from the Materials Project database (MP-ID: mp-3295224, 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_Ho8Ti3Si16W9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86315845
_cell_length_b 6.86315845
_cell_length_c 12.71715798
_cell_angle_alpha 90.02481532
_cell_angle_beta 89.97518468
_cell_angle_gamma 89.80425359
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho8Ti3Si16W9
_chemical_formula_sum 'Ho8 Ti3 Si16 W9'
_cell_volume 599.01197118
_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 0.33802230 0.00086731 0.46867879 1.0
Ho Ho1 1 0.49881699 0.83771319 0.71920998 1.0
Ho Ho2 1 0.49869413 0.16293947 0.21761202 1.0
Ho Ho3 1 0.83771319 0.49881699 0.28079002 1.0
Ho Ho4 1 0.16293947 0.49869413 0.78238798 1.0
Ho Ho5 1 0.66068368 0.00095626 0.96910747 1.0
Ho Ho6 1 0.00086731 0.33802230 0.53132121 1.0
Ho Ho7 1 0.00095626 0.66068368 0.03089253 1.0
Ti Ti8 1 0.16841324 0.83274035 0.24874055 1.0
Ti Ti9 1 0.83274035 0.16841324 0.75125945 1.0
Ti Ti10 1 0.66722697 0.66722697 0.50000000 1.0
Si Si11 1 0.20290949 0.12797099 0.68294066 1.0
Si Si12 1 0.37428071 0.70077480 0.93284491 1.0
Si Si13 1 0.62789704 0.29689322 0.43306477 1.0
Si Si14 1 0.70077480 0.37428071 0.06715509 1.0
Si Si15 1 0.29689322 0.62789704 0.56693523 1.0
Si Si16 1 0.79623021 0.87263470 0.18357663 1.0
Si Si17 1 0.12797099 0.20290949 0.31705934 1.0
Si Si18 1 0.87263470 0.79623021 0.81642337 1.0
Si Si19 1 0.28918008 0.96346569 0.06214797 1.0
Si Si20 1 0.53780347 0.79200642 0.31289103 1.0
Si Si21 1 0.46075062 0.20905143 0.81422466 1.0
Si Si22 1 0.79200642 0.53780347 0.68710897 1.0
Si Si23 1 0.20905143 0.46075062 0.18577534 1.0
Si Si24 1 0.70861533 0.03848062 0.56293117 1.0
Si Si25 1 0.96346569 0.28918008 0.93785203 1.0
Si Si26 1 0.03848062 0.70861533 0.43706883 1.0
W W27 1 0.33215134 0.33215134 0.00000000 1.0
W W28 1 0.15897791 0.00330188 0.87320389 1.0
W W29 1 0.49518732 0.66552415 0.12414380 1.0
W W30 1 0.50580159 0.33988462 0.62423839 1.0
W W31 1 0.66552415 0.49518732 0.87585620 1.0
W W32 1 0.33988462 0.50580159 0.37576161 1.0
W W33 1 0.83961894 0.99353257 0.37368829 1.0
W W34 1 0.00330188 0.15897791 0.12679611 1.0
W W35 1 0.99353257 0.83961894 0.62631171 1.0
