HoBi3
Traditional Materials TRAMP-ID: mp-1184746 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HoBi3
MP-ID
mp-1184746
Elements
2
Sites
8
Density
10.8064
g/cm³
Volume
243.36
ų
Cell a
6.8323
Å
Cell b
6.8323
Å
Cell c
6.0199
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 21.05 | 4.2198 | 2.9 | (1,0,-1,1) |
| 29.68 | 3.0100 | 46.8 | (0,0,0,2) |
| 30.21 | 2.9585 | 33.3 | (2,0,-2,0) |
| 33.76 | 2.6552 | 100.0 | (2,0,-2,1) |
| 33.76 | 2.6552 | 50.0 | (2,-2,0,1) |
| 40.33 | 2.2364 | 1.2 | (3,-1,-2,0) |
| 42.86 | 2.1099 | 26.3 | (2,0,-2,2) |
| 48.58 | 1.8743 | 1.1 | (3,0,-3,1) |
| 50.87 | 1.7951 | 1.3 | (3,-1,-2,2) |
| 53.66 | 1.7081 | 27.0 | (4,-2,-2,0) |
| 55.32 | 1.6607 | 25.2 | (2,0,-2,3) |
| 55.32 | 1.6607 | 12.6 | (2,-2,0,3) |
| 61.63 | 1.5050 | 6.2 | (0,0,0,4) |
| 62.52 | 1.4855 | 11.5 | (2,2,-4,2) |
| 62.52 | 1.4855 | 23.0 | (4,-2,-2,2) |
| 62.82 | 1.4792 | 2.8 | (4,0,-4,0) |
| 62.82 | 1.4792 | 1.4 | (4,-4,0,0) |
| 64.91 | 1.4365 | 15.3 | (4,0,-4,1) |
| 64.91 | 1.4365 | 7.7 | (4,-4,0,1) |
| 70.16 | 1.3414 | 6.3 | (2,0,-2,4) |
| 71.00 | 1.3276 | 5.9 | (4,0,-4,2) |
| 80.70 | 1.1907 | 12.9 | (4,0,-4,3) |
| 86.11 | 1.1292 | 5.0 | (2,2,-4,4) |
| 86.11 | 1.1292 | 10.0 | (4,-2,-2,4) |
Energy Properties
Formation Energy/atom
-0.42099
eV/atom
Energy/atom
-52.51803
eV/atom
Energy above Hull
0.1017
eV/atom
Uncorrected Energy
-4.3751
eV/atom
Volume/atom
30.42
ų
c/a Ratio
0.8811
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Bi · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.574
Family
Binary Alloy
Matrix Element
Bi · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184746
Reference Citation
The crystal structure and related material properties of HoBi3 were obtained from the Materials Project database (MP-ID: mp-1184746, 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_HoBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83228133
_cell_length_b 6.83228133
_cell_length_c 6.01991100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999348
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBi3
_chemical_formula_sum 'Ho2 Bi6'
_cell_volume 243.36168964
_cell_formula_units_Z 2
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 0.33333300 0.66666700 0.75000000 1.0
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1.0
Bi Bi2 1 0.17275400 0.34550800 0.25000000 1.0
Bi Bi3 1 0.65449200 0.82724600 0.25000000 1.0
Bi Bi4 1 0.17275400 0.82724600 0.25000000 1.0
Bi Bi5 1 0.82724600 0.65449200 0.75000000 1.0
Bi Bi6 1 0.34550800 0.17275400 0.75000000 1.0
Bi Bi7 1 0.82724600 0.17275400 0.75000000 1.0
