Ho12ZnNi4Bi
High-Entropy Materials HEAMP-ID: mp-3294033 · Space group: Immm (#71)
Basic Information
Formula
Ho12ZnNi4Bi
MP-ID
mp-3294033
Elements
4
Sites
18
Density
9.3212
g/cm³
Volume
443.29
ų
Cell a
8.3253
Å
Cell b
8.3253
Å
Cell c
8.3253
Å
α Angle
112.27
°
β Angle
108.99
°
γ Angle
107.19
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 12.81 | 6.9114 | 3.2 | (0,1,-1) |
| 13.22 | 6.6948 | 2.0 | (1,-1,0) |
| 18.35 | 4.8350 | 1.1 | (1,-1,1) |
| 19.13 | 4.6389 | 2.2 | (1,-1,-1) |
| 22.61 | 3.9334 | 1.5 | (1,-2,1) |
| 22.61 | 3.9334 | 1.5 | (1,0,1) |
| 22.61 | 3.9334 | 1.5 | (0,1,-2) |
| 22.61 | 3.9334 | 1.5 | (2,-1,0) |
| 23.09 | 3.8518 | 1.7 | (1,-2,0) |
| 23.09 | 3.8517 | 1.7 | (2,-1,-1) |
| 26.35 | 3.3820 | 9.1 | (0,2,0) |
| 26.35 | 3.3820 | 9.1 | (2,0,-2) |
| 26.63 | 3.3474 | 7.9 | (2,-2,0) |
| 28.63 | 3.1181 | 18.2 | (1,2,-2) |
| 28.76 | 3.1042 | 16.7 | (1,2,-1) |
| 28.76 | 3.1041 | 16.7 | (2,1,-2) |
| 29.14 | 3.0644 | 31.5 | (1,-2,2) |
| 29.14 | 3.0644 | 31.5 | (2,-1,1) |
| 29.33 | 3.0448 | 6.3 | (2,-2,1) |
| 30.28 | 2.9515 | 2.0 | (1,-2,-1) |
| 30.28 | 2.9515 | 2.0 | (2,-1,-2) |
| 30.34 | 2.9456 | 67.0 | (2,-2,-1) |
| 32.30 | 2.7713 | 50.0 | (1,-3,1) |
| 32.30 | 2.7713 | 50.0 | (1,1,1) |
Energy Properties
Formation Energy/atom
-0.40344
eV/atom
Energy/atom
-28.73210
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.7321
eV/atom
Volume/atom
24.63
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9257
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6963
J/mol·K
Ω Parameter
10.8010
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.578%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3155
smaller = more stable mixing
VEC
10.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.146
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6678
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294033
Reference Citation
The crystal structure and related material properties of Ho12ZnNi4Bi were obtained from the Materials Project database (MP-ID: mp-3294033, 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_Ho12ZnNi4Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32525520
_cell_length_b 8.32527797
_cell_length_c 8.32525555
_cell_angle_alpha 112.27382159
_cell_angle_beta 108.99157240
_cell_angle_gamma 107.18967490
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho12ZnNi4Bi
_chemical_formula_sum 'Ho12 Zn1 Ni4 Bi1'
_cell_volume 443.28826587
_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 0.42031308 0.21721669 0.20309239 1.0
Ho Ho1 1 0.57968692 0.78278331 0.79690761 1.0
Ho Ho2 1 0.01412430 0.21721669 0.79690461 1.0
Ho Ho3 1 0.98587570 0.78278331 0.20309539 1.0
Ho Ho4 1 0.17666571 0.29319355 0.46986126 1.0
Ho Ho5 1 0.82333429 0.70680645 0.53013874 1.0
Ho Ho6 1 0.17666771 0.70680645 0.88347415 1.0
Ho Ho7 1 0.82333229 0.29319355 0.11652585 1.0
Ho Ho8 1 0.32311618 0.63131028 0.30819410 1.0
Ho Ho9 1 0.67688382 0.36868972 0.69180590 1.0
Ho Ho10 1 0.32312018 0.01492507 0.69180590 1.0
Ho Ho11 1 0.67687982 0.98507493 0.30819410 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.36108210 1.00000000 0.36108210 1.0
Ni Ni14 1 0.63891790 0.00000000 0.63891790 1.0
Ni Ni15 1 0.12673657 0.62674057 0.50000400 1.0
Ni Ni16 1 0.87326343 0.37325943 0.49999600 1.0
Bi Bi17 1 0.50000000 0.50000000 0.00000000 1.0
