Basic Information
Formula
Hf2BI2
MP-ID
mp-3202482
Elements
3
Sites
5
Density
8.2324
g/cm³
Volume
125.38
ų
Cell a
3.6698
Å
Cell b
3.6698
Å
Cell c
10.7506
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 8.22 | 10.7506 | 100.0 | (0,0,0,1) |
| 16.49 | 5.3753 | 9.4 | (0,0,0,2) |
| 28.08 | 3.1781 | 42.5 | (1,0,-1,0) |
| 29.30 | 3.0477 | 2.1 | (0,1,-1,1) |
| 29.30 | 3.0477 | 4.3 | (1,0,-1,1) |
| 32.74 | 2.7357 | 43.3 | (0,1,-1,2) |
| 32.74 | 2.7357 | 86.6 | (1,0,-1,2) |
| 33.34 | 2.6877 | 7.5 | (0,0,0,4) |
| 37.84 | 2.3777 | 65.1 | (1,0,-1,3) |
| 42.02 | 2.1501 | 18.4 | (0,0,0,5) |
| 44.13 | 2.0522 | 3.1 | (0,1,-1,4) |
| 44.13 | 2.0522 | 6.2 | (1,0,-1,4) |
| 49.69 | 1.8349 | 25.5 | (1,1,-2,0) |
| 49.69 | 1.8349 | 12.8 | (2,-1,-1,0) |
| 50.46 | 1.8087 | 7.6 | (2,-1,-1,1) |
| 51.30 | 1.7809 | 5.9 | (0,1,-1,5) |
| 51.30 | 1.7809 | 11.8 | (1,0,-1,5) |
| 52.71 | 1.7365 | 2.7 | (2,-1,-1,2) |
| 58.04 | 1.5891 | 1.9 | (0,2,-2,0) |
| 58.04 | 1.5891 | 3.7 | (2,0,-2,0) |
| 60.26 | 1.5358 | 1.1 | (0,0,0,7) |
| 60.78 | 1.5239 | 7.3 | (0,2,-2,2) |
| 60.78 | 1.5239 | 14.7 | (2,0,-2,2) |
| 61.16 | 1.5154 | 5.4 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-0.91681
eV/atom
Energy/atom
-30.27012
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.2701
eV/atom
Volume/atom
25.08
ų
c/a Ratio
2.9295
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.200
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.415
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202482
Reference Citation
The crystal structure and related material properties of Hf2BI2 were obtained from the Materials Project database (MP-ID: mp-3202482, 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_Hf2BI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66974738
_cell_length_b 3.66974787
_cell_length_c 10.75058883
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999561
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2BI2
_chemical_formula_sum 'Hf2 B1 I2'
_cell_volume 125.38203041
_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
Hf Hf0 1 0.33333400 0.66666800 0.38922146 1.0
Hf Hf1 1 0.66666800 0.33333400 0.61077754 1.0
B B2 1 0.00000000 0.00000000 0.50000000 1.0
I I3 1 0.66666800 0.33333400 0.19637732 1.0
I I4 1 0.33333400 0.66666800 0.80362168 1.0
