Hf2Bi
Traditional Materials TRAMP-ID: mp-1072744 · Space group: C2/m (#12)
Basic Information
Formula
Hf2Bi
MP-ID
mp-1072744
Elements
2
Sites
6
Density
13.3681
g/cm³
Volume
140.60
ų
Cell a
5.7779
Å
Cell b
5.7779
Å
Cell c
7.3459
Å
α Angle
67.29
°
β Angle
67.29
°
γ Angle
38.94
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 17.32 | 5.1191 | 1.4 | (1,1,1) |
| 25.25 | 3.5275 | 1.8 | (1,1,2) |
| 26.37 | 3.3804 | 1.9 | (1,0,1) |
| 29.92 | 2.9867 | 14.5 | (1,0,-1) |
| 32.91 | 2.7214 | 1.4 | (2,2,1) |
| 33.78 | 2.6536 | 100.0 | (1,0,2) |
| 35.06 | 2.5595 | 48.2 | (2,2,2) |
| 35.75 | 2.5117 | 96.0 | (2,1,0) |
| 37.49 | 2.3987 | 2.0 | (2,1,2) |
| 38.04 | 2.3654 | 29.3 | (1,1,-2) |
| 40.38 | 2.2339 | 13.7 | (0,0,3) |
| 41.87 | 2.1577 | 1.8 | (2,2,3) |
| 43.73 | 2.0699 | 7.6 | (2,2,-1) |
| 44.48 | 2.0368 | 1.7 | (1,0,3) |
| 45.18 | 2.0071 | 8.8 | (2,1,3) |
| 47.20 | 1.9256 | 23.8 | (1,-1,0) |
| 48.26 | 1.8856 | 1.1 | (3,2,1) |
| 48.75 | 1.8681 | 1.9 | (3,2,2) |
| 49.81 | 1.8307 | 9.5 | (1,1,4) |
| 51.84 | 1.7638 | 1.5 | (2,2,4) |
| 55.47 | 1.6566 | 11.2 | (3,3,0) |
| 57.12 | 1.6125 | 1.5 | (1,0,4) |
| 60.13 | 1.5388 | 20.8 | (3,1,2) |
| 60.79 | 1.5236 | 13.3 | (3,2,4) |
Energy Properties
Formation Energy/atom
-0.19348
eV/atom
Energy/atom
-49.79518
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-49.7952
eV/atom
Volume/atom
23.43
ų
c/a Ratio
1.2714
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Hf · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Hf · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1072744
Reference Citation
The crystal structure and related material properties of Hf2Bi were obtained from the Materials Project database (MP-ID: mp-1072744, 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_Hf2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77793979
_cell_length_b 5.77793979
_cell_length_c 7.34594402
_cell_angle_alpha 67.28645948
_cell_angle_beta 67.28645948
_cell_angle_gamma 38.93536053
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Bi
_chemical_formula_sum 'Hf4 Bi2'
_cell_volume 140.60286878
_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
Hf Hf0 1 0.15033141 0.15033141 0.94802552 1.0
Hf Hf1 1 0.84966859 0.84966859 0.05197448 1.0
Hf Hf2 1 0.48201910 0.48201910 0.27292758 1.0
Hf Hf3 1 0.51798090 0.51798090 0.72707242 1.0
Bi Bi4 1 0.82943708 0.82943708 0.63392958 1.0
Bi Bi5 1 0.17056292 0.17056292 0.36607042 1.0
