Ho8ZrSc11Ga16
高熵材料 HEAMP-ID: mp-3293749 · Space group: P1 (#1)
Basic Information
Formula
Ho8ZrSc11Ga16
MP-ID
mp-3293749
Elements
4
Sites
36
Density
6.4334
g/cm³
Volume
779.69
ų
Cell a
7.2114
Å
Cell b
7.5288
Å
Cell c
14.3608
Å
α Angle
89.96
°
β Angle
90.04
°
γ Angle
89.97
°
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 |
|---|---|---|---|
| 6.15 | 14.3608 | 3.2 | (0,0,1) |
| 12.33 | 7.1804 | 17.6 | (0,0,2) |
| 13.27 | 6.6700 | 46.9 | (0,1,1) |
| 13.28 | 6.6660 | 39.1 | (0,1,-1) |
| 17.02 | 5.2092 | 6.3 | (1,1,0) |
| 17.03 | 5.2064 | 12.7 | (1,-1,0) |
| 18.12 | 4.8969 | 1.1 | (1,1,1) |
| 18.12 | 4.8963 | 1.4 | (1,-1,-1) |
| 21.07 | 4.2171 | 1.2 | (1,-1,-2) |
| 21.07 | 4.2166 | 2.3 | (1,1,-2) |
| 21.07 | 4.2164 | 2.4 | (1,1,2) |
| 21.09 | 4.2129 | 3.7 | (1,-1,2) |
| 22.00 | 4.0409 | 55.6 | (0,1,3) |
| 22.01 | 4.0382 | 59.6 | (0,1,-3) |
| 23.63 | 3.7644 | 8.5 | (0,2,0) |
| 24.69 | 3.6057 | 37.1 | (2,0,0) |
| 24.80 | 3.5902 | 5.1 | (0,0,4) |
| 25.26 | 3.5257 | 8.7 | (1,-1,-3) |
| 25.27 | 3.5248 | 7.6 | (1,1,-3) |
| 25.27 | 3.5246 | 10.5 | (1,1,3) |
| 25.29 | 3.5220 | 6.4 | (1,-1,3) |
| 27.42 | 3.2527 | 1.4 | (2,1,0) |
| 27.43 | 3.2514 | 7.4 | (1,2,1) |
| 27.44 | 3.2510 | 8.4 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-0.71213
eV/atom
Energy/atom
-17.21958
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.2196
eV/atom
Volume/atom
21.66
ų
c/a Ratio
1.9914
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
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
Ga · 0.444
Element Family
PostTransition-Noble
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
0.7355
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.902%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2545
smaller = more stable mixing
VEC
4.806
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.816
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-3293749
Reference Citation
The crystal structure and related material properties of Ho8ZrSc11Ga16 were obtained from the Materials Project database (MP-ID: mp-3293749, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ho8ZrSc11Ga16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21137799
_cell_length_b 7.52878080
_cell_length_c 14.36079244
_cell_angle_alpha 89.95895993
_cell_angle_beta 90.04308749
_cell_angle_gamma 89.96887819
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho8ZrSc11Ga16
_chemical_formula_sum 'Ho8 Zr1 Sc11 Ga16'
_cell_volume 779.68830447
_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 0.01246994 0.18018573 0.09526133 1.0
Ho Ho1 1 0.98809636 0.81988892 0.90612828 1.0
Ho Ho2 1 0.48777371 0.67934297 0.90576432 1.0
Ho Ho3 1 0.98788959 0.82030042 0.59394847 1.0
Ho Ho4 1 0.51245502 0.31946567 0.09514447 1.0
Ho Ho5 1 0.01268060 0.18041170 0.40535552 1.0
Ho Ho6 1 0.51391223 0.32006426 0.40442714 1.0
Ho Ho7 1 0.48880997 0.67892563 0.59496870 1.0
Zr Zr8 1 0.33031286 0.17519520 0.62491917 1.0
Sc Sc9 1 0.16107844 0.50424982 0.75063250 1.0
Sc Sc10 1 0.83832764 0.49616967 0.24992097 1.0
Sc Sc11 1 0.33772648 0.00317971 0.25014379 1.0
Sc Sc12 1 0.66220561 0.99565864 0.75055348 1.0
Sc Sc13 1 0.67087381 0.82662668 0.37511683 1.0
Sc Sc14 1 0.17075769 0.67289773 0.37537581 1.0
Sc Sc15 1 0.67099698 0.82724908 0.12476547 1.0
Sc Sc16 1 0.82809692 0.32601953 0.62303488 1.0
Sc Sc17 1 0.32944069 0.17275693 0.87530124 1.0
Sc Sc18 1 0.82863581 0.32705285 0.87642760 1.0
Sc Sc19 1 0.17000459 0.67296564 0.12460419 1.0
Ga Ga20 1 0.03160654 0.11626716 0.74840652 1.0
Ga Ga21 1 0.96902574 0.88452255 0.25024801 1.0
Ga Ga22 1 0.46871792 0.61573385 0.24991064 1.0
Ga Ga23 1 0.53088691 0.38403282 0.74929185 1.0
Ga Ga24 1 0.28121950 0.87326683 0.74871280 1.0
Ga Ga25 1 0.71917621 0.12747375 0.25030049 1.0
Ga Ga26 1 0.21928295 0.37221020 0.25048645 1.0
Ga Ga27 1 0.78080569 0.62762417 0.74968028 1.0
Ga Ga28 1 0.16205579 0.46404834 0.54064233 1.0
Ga Ga29 1 0.83872750 0.53513931 0.45961804 1.0
Ga Ga30 1 0.33796345 0.96603693 0.46116042 1.0
Ga Ga31 1 0.83866004 0.53462149 0.04015276 1.0
Ga Ga32 1 0.65910814 0.03554001 0.54019608 1.0
Ga Ga33 1 0.16171269 0.46513972 0.95989289 1.0
Ga Ga34 1 0.66023982 0.03398770 0.95954738 1.0
Ga Ga35 1 0.33826717 0.96574840 0.03995888 1.0
