Ho3Cu4Ni9B2
High-Entropy Materials HEAMP-ID: mp-3296828 · Space group: P6/mmm (#191)
Basic Information
Formula
Ho3Cu4Ni9B2
MP-ID
mp-3296828
Elements
4
Sites
18
Density
9.4482
g/cm³
Volume
228.27
ų
Cell a
4.9461
Å
Cell b
4.9461
Å
Cell c
10.7747
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 20.74 | 4.2834 | 11.0 | (1,0,-1,0) |
| 24.79 | 3.5916 | 8.8 | (0,0,0,3) |
| 32.53 | 2.7521 | 100.0 | (1,0,-1,3) |
| 33.26 | 2.6937 | 2.6 | (0,0,0,4) |
| 36.33 | 2.4730 | 32.1 | (1,1,-2,0) |
| 36.33 | 2.4730 | 16.1 | (2,-1,-1,0) |
| 37.31 | 2.4104 | 3.9 | (2,-1,-1,1) |
| 40.12 | 2.2475 | 3.5 | (1,-2,1,2) |
| 40.12 | 2.2475 | 7.1 | (2,-1,-1,2) |
| 41.92 | 2.1549 | 12.6 | (0,0,0,5) |
| 42.19 | 2.1417 | 52.9 | (2,-2,0,0) |
| 42.19 | 2.1417 | 26.5 | (2,0,-2,0) |
| 43.06 | 2.1006 | 1.6 | (2,-2,0,1) |
| 44.48 | 2.0369 | 46.0 | (1,-2,1,3) |
| 44.48 | 2.0369 | 92.0 | (2,-1,-1,3) |
| 45.58 | 1.9902 | 9.0 | (2,0,-2,2) |
| 47.21 | 1.9251 | 8.0 | (1,0,-1,5) |
| 49.56 | 1.8395 | 2.2 | (2,0,-2,3) |
| 50.85 | 1.7958 | 18.1 | (0,0,0,6) |
| 54.76 | 1.6764 | 2.6 | (2,0,-2,4) |
| 55.48 | 1.6561 | 6.5 | (1,0,-1,6) |
| 56.87 | 1.6190 | 1.3 | (3,-1,-2,0) |
| 60.99 | 1.5191 | 5.2 | (2,0,-2,5) |
| 62.98 | 1.4760 | 25.2 | (3,-2,-1,3) |
Energy Properties
Formation Energy/atom
-0.42298
eV/atom
Energy/atom
-15.12072
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1207
eV/atom
Volume/atom
12.68
ų
c/a Ratio
2.1784
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0080
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.111
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2236
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1728
J/mol·K
Ω Parameter
1.6786
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.829%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2622
smaller = more stable mixing
VEC
9.611
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.398
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8826
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296828
Reference Citation
The crystal structure and related material properties of Ho3Cu4Ni9B2 were obtained from the Materials Project database (MP-ID: mp-3296828, 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_Ho3Cu4Ni9B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94607688
_cell_length_b 4.94607744
_cell_length_c 10.77466567
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000279
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Cu4Ni9B2
_chemical_formula_sum 'Ho3 Cu4 Ni9 B2'
_cell_volume 228.27386754
_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 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.66672306 1.0
Ho Ho2 1 0.00000000 0.00000000 0.33327694 1.0
Cu Cu3 1 0.66666700 0.33333300 0.68248840 1.0
Cu Cu4 1 0.33333300 0.66666700 0.68248840 1.0
Cu Cu5 1 0.33333300 0.66666700 0.31751160 1.0
Cu Cu6 1 0.66666700 0.33333300 0.31751160 1.0
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.86892394 1.0
Ni Ni11 1 0.50000000 0.00000000 0.86892394 1.0
Ni Ni12 1 0.00000000 0.50000000 0.86892394 1.0
Ni Ni13 1 0.50000000 0.50000000 0.13107606 1.0
Ni Ni14 1 0.50000000 0.00000000 0.13107606 1.0
Ni Ni15 1 0.00000000 0.50000000 0.13107606 1.0
B B16 1 0.66666700 0.33333300 0.00000000 1.0
B B17 1 0.33333300 0.66666700 0.00000000 1.0
