Hf3I
Traditional Materials TRAMP-ID: mp-1184661 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hf3I
MP-ID
mp-1184661
Elements
2
Sites
8
Density
12.1912
g/cm³
Volume
180.44
ų
Cell a
6.2507
Å
Cell b
6.2507
Å
Cell c
5.3328
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.38 | 5.4132 | 2.3 | (1,0,-1,0) |
| 23.42 | 3.7990 | 1.0 | (1,0,-1,1) |
| 33.10 | 2.7066 | 22.9 | (2,0,-2,0) |
| 33.61 | 2.6664 | 29.5 | (0,0,0,2) |
| 37.26 | 2.4136 | 100.0 | (2,0,-2,1) |
| 47.89 | 1.8995 | 16.4 | (2,0,-2,2) |
| 59.12 | 1.5627 | 5.8 | (2,2,-4,0) |
| 59.12 | 1.5627 | 11.5 | (4,-2,-2,0) |
| 62.51 | 1.4858 | 14.8 | (2,0,-2,3) |
| 62.51 | 1.4858 | 7.4 | (2,-2,0,3) |
| 69.45 | 1.3533 | 1.8 | (4,0,-4,0) |
| 69.75 | 1.3482 | 21.1 | (4,-2,-2,2) |
| 70.65 | 1.3332 | 3.5 | (0,0,0,4) |
| 71.99 | 1.3117 | 9.6 | (4,0,-4,1) |
| 71.99 | 1.3117 | 4.8 | (4,-4,0,1) |
| 79.41 | 1.2068 | 2.5 | (4,0,-4,2) |
| 79.41 | 1.2068 | 1.2 | (4,-4,0,2) |
| 80.27 | 1.1960 | 3.7 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.27293
eV/atom
Energy/atom
-7.57597
eV/atom
Energy above Hull
0.6611
eV/atom
Uncorrected Energy
-7.4812
eV/atom
Volume/atom
22.56
ų
c/a Ratio
0.8532
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
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
Hf · 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
0.441
Family
Binary Alloy
Matrix Element
Hf · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184661
Reference Citation
The crystal structure and related material properties of Hf3I were obtained from the Materials Project database (MP-ID: mp-1184661, 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_Hf3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25065746
_cell_length_b 6.25065746
_cell_length_c 5.33279600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999433
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3I
_chemical_formula_sum 'Hf6 I2'
_cell_volume 180.44174882
_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 0.83849200 0.16150800 0.75000000 1.0
Hf Hf1 1 0.32301600 0.16150800 0.75000000 1.0
Hf Hf2 1 0.83849200 0.67698400 0.75000000 1.0
Hf Hf3 1 0.16150800 0.83849200 0.25000000 1.0
Hf Hf4 1 0.67698400 0.83849200 0.25000000 1.0
Hf Hf5 1 0.16150800 0.32301600 0.25000000 1.0
I I6 1 0.66666700 0.33333300 0.25000000 1.0
I I7 1 0.33333300 0.66666700 0.75000000 1.0
