Basic Information
Formula
Ho3Ni13B2
MP-ID
mp-1105707
Elements
3
Sites
18
Density
9.3792
g/cm³
Volume
226.52
ų
Cell a
4.9064
Å
Cell b
4.9064
Å
Cell c
10.8654
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
No
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 |
|---|---|---|---|
| 20.91 | 4.2491 | 11.4 | (1,0,-1,0) |
| 24.58 | 3.6218 | 6.9 | (0,0,0,3) |
| 32.48 | 2.7564 | 100.0 | (1,0,-1,3) |
| 32.98 | 2.7163 | 2.0 | (0,0,0,4) |
| 36.63 | 2.4532 | 42.6 | (2,-1,-1,0) |
| 37.59 | 2.3930 | 2.9 | (2,-1,-1,1) |
| 39.37 | 2.2886 | 2.3 | (1,0,-1,4) |
| 40.34 | 2.2358 | 9.4 | (2,-1,-1,2) |
| 41.56 | 2.1731 | 11.6 | (0,0,0,5) |
| 42.55 | 2.1245 | 25.2 | (2,-2,0,0) |
| 42.55 | 2.1245 | 50.3 | (2,0,-2,0) |
| 43.40 | 2.0850 | 1.5 | (2,0,-2,1) |
| 44.61 | 2.0311 | 42.7 | (1,-2,1,3) |
| 44.61 | 2.0311 | 85.4 | (2,-1,-1,3) |
| 45.86 | 1.9786 | 2.1 | (2,-2,0,2) |
| 45.86 | 1.9786 | 4.1 | (2,0,-2,2) |
| 46.96 | 1.9347 | 4.7 | (1,0,-1,5) |
| 49.76 | 1.8325 | 1.5 | (2,-2,0,3) |
| 50.39 | 1.8109 | 19.0 | (0,0,0,6) |
| 54.86 | 1.6735 | 1.0 | (2,-2,0,4) |
| 55.13 | 1.6659 | 5.7 | (1,0,-1,6) |
| 57.37 | 1.6060 | 1.4 | (3,-1,-2,0) |
| 60.99 | 1.5191 | 5.4 | (2,0,-2,5) |
| 63.35 | 1.4681 | 29.5 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.43123
eV/atom
Energy/atom
-6.11421
eV/atom
Energy above Hull
0.0117
eV/atom
Uncorrected Energy
-6.1142
eV/atom
Volume/atom
12.58
ų
c/a Ratio
2.2145
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3634
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.001600
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.722
Element Family
3d-TM
Solute Fraction
0.278
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7778
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.4665
J/mol·K
Ω Parameter
0.7244
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.047%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2630
smaller = more stable mixing
VEC
9.389
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.049
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7080
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105707
Reference Citation
The crystal structure and related material properties of Ho3Ni13B2 were obtained from the Materials Project database (MP-ID: mp-1105707, 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_Ho3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90637900
_cell_length_b 4.90637938
_cell_length_c 10.86537300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000421
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Ni13B2
_chemical_formula_sum 'Ho3 Ni13 B2'
_cell_volume 226.51526367
_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 0.67054200 1.0
Ho Ho2 1 0.00000000 0.00000000 0.32945800 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.66666700 0.33333300 0.68085400 1.0
Ni Ni7 1 0.33333300 0.66666700 0.68085400 1.0
Ni Ni8 1 0.33333300 0.66666700 0.31914600 1.0
Ni Ni9 1 0.66666700 0.33333300 0.31914600 1.0
Ni Ni10 1 0.50000000 0.50000000 0.86583900 1.0
Ni Ni11 1 0.50000000 0.00000000 0.86583900 1.0
Ni Ni12 1 0.00000000 0.50000000 0.86583900 1.0
Ni Ni13 1 0.50000000 0.50000000 0.13416100 1.0
Ni Ni14 1 0.50000000 0.00000000 0.13416100 1.0
Ni Ni15 1 0.00000000 0.50000000 0.13416100 1.0
B B16 1 0.66666700 0.33333300 0.00000000 1.0
B B17 1 0.33333300 0.66666700 0.00000000 1.0
