Ho12Ni6Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296108 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Ho12Ni6Bi

MP-ID

mp-3296108

Elements

Sites

Density

9.4034

g/cm³

Volume

448.59

Å³

Cell a

8.3527

Cell b

8.3527

Cell c

8.3527

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.40	4.8224	2.6	(1,1,-1)
22.58	3.9375	2.1	(1,1,0)
26.13	3.4100	5.5	(2,0,0)
29.28	3.0500	57.2	(2,1,-1)
32.15	2.7842	36.4	(1,1,1)
32.15	2.7842	12.1	(1,-3,1)
34.80	2.5777	21.0	(2,1,0)
34.80	2.5777	100.0	(1,2,0)
37.29	2.4112	18.2	(2,2,-2)
39.65	2.2733	9.8	(2,2,-1)
41.89	2.1566	2.6	(3,1,-1)
44.04	2.0563	2.4	(2,1,1)
46.11	1.9687	4.2	(2,2,0)
48.10	1.8915	11.7	(3,1,0)
48.10	1.8915	16.4	(3,2,-2)
55.56	1.6541	25.8	(2,2,1)
55.56	1.6541	12.9	(4,1,-4)
57.32	1.6075	16.7	(3,1,1)
59.04	1.5646	11.1	(3,2,0)
59.04	1.5646	33.5	(4,2,-3)
65.66	1.4221	7.5	(4,2,-1)
68.83	1.3640	21.9	(3,2,1)
70.39	1.3375	4.4	(5,1,-1)
71.94	1.3125	5.8	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.42523

eV/atom

Energy/atom

-28.05516

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0552

eV/atom

Volume/atom

23.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9752

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.632

Element Family

Lanthanide

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

14.0790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3364

smaller = more stable mixing

VEC

10.368

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.798

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Ho-rich Multi-Component

Matrix Element

Ho · 0.632

Related Tasks

Related computation task IDs (1)

aaahfnxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296108

Reference Citation

The crystal structure and related material properties of Ho12Ni6Bi were obtained from the Materials Project database (MP-ID: mp-3296108, 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_Ho12Ni6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35264913
_cell_length_b   8.35264871
_cell_length_c   8.35264886
_cell_angle_alpha   109.47121862
_cell_angle_beta   109.47121762
_cell_angle_gamma   109.47122130
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho12Ni6Bi
_chemical_formula_sum   'Ho12 Ni6 Bi1'
_cell_volume   448.59126412
_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  0.81154907  0.69230021  0.50385128  1.0
  Ho  Ho1  1  0.18845093  0.30769979  0.49614872  1.0
  Ho  Ho2  1  0.18845093  0.69230021  0.88075115  1.0
  Ho  Ho3  1  0.81154907  0.30769979  0.11924885  1.0
  Ho  Ho4  1  0.69230021  0.50385128  0.81154907  1.0
  Ho  Ho5  1  0.30769979  0.49614872  0.18845093  1.0
  Ho  Ho6  1  0.69230021  0.88075115  0.18845093  1.0
  Ho  Ho7  1  0.30769979  0.11924885  0.81154907  1.0
  Ho  Ho8  1  0.50385128  0.81154907  0.69230021  1.0
  Ho  Ho9  1  0.49614872  0.18845093  0.30769979  1.0
  Ho  Ho10  1  0.11924885  0.81154907  0.30769979  1.0
  Ho  Ho11  1  0.88075115  0.18845093  0.69230021  1.0
  Ni  Ni12  1  0.87584410  0.37584410  0.50000000  1.0
  Ni  Ni13  1  0.12415590  0.62415590  0.50000000  1.0
  Ni  Ni14  1  0.37584410  0.50000000  0.87584410  1.0
  Ni  Ni15  1  0.62415590  0.50000000  0.12415590  1.0
  Ni  Ni16  1  0.50000000  0.87584410  0.37584410  1.0
  Ni  Ni17  1  0.50000000  0.12415590  0.62415590  1.0
  Bi  Bi18  1  0.00000000  0.00000000  0.00000000  1.0

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