HfH3
Traditional Materials TRAMP-ID: mp-1184675 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HfH3
MP-ID
mp-1184675
Elements
2
Sites
8
Density
9.6341
g/cm³
Volume
62.57
ų
Cell a
4.7493
Å
Cell b
4.7493
Å
Cell c
3.2033
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.61 | 4.1130 | 59.1 | (1,0,-1,0) |
| 35.52 | 2.5272 | 100.0 | (1,0,-1,1) |
| 37.89 | 2.3746 | 56.3 | (2,-1,-1,0) |
| 44.03 | 2.0565 | 3.3 | (2,-2,0,0) |
| 44.03 | 2.0565 | 6.5 | (2,0,-2,0) |
| 52.91 | 1.7306 | 34.1 | (2,0,-2,1) |
| 57.55 | 1.6016 | 5.9 | (0,0,0,2) |
| 59.46 | 1.5546 | 7.6 | (3,-1,-2,0) |
| 62.20 | 1.4925 | 6.8 | (1,0,-1,2) |
| 66.90 | 1.3986 | 32.7 | (3,-1,-2,1) |
| 68.43 | 1.3710 | 10.2 | (3,0,-3,0) |
| 70.98 | 1.3278 | 18.3 | (2,-1,-1,2) |
| 75.19 | 1.2636 | 4.0 | (2,0,-2,2) |
| 80.98 | 1.1873 | 4.4 | (4,-2,-2,0) |
| 80.98 | 1.1873 | 2.2 | (2,2,-4,0) |
| 85.03 | 1.1407 | 1.9 | (4,-1,-3,0) |
| 87.43 | 1.1155 | 5.5 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.29776
eV/atom
Energy/atom
-14.17695
eV/atom
Energy above Hull
0.1089
eV/atom
Uncorrected Energy
-5.2387
eV/atom
Volume/atom
7.82
ų
c/a Ratio
0.6745
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 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
0.649
Family
Binary Alloy
Matrix Element
H · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184675
Reference Citation
The crystal structure and related material properties of HfH3 were obtained from the Materials Project database (MP-ID: mp-1184675, 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_HfH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74926823
_cell_length_b 4.74926823
_cell_length_c 3.20327000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000317
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfH3
_chemical_formula_sum 'Hf2 H6'
_cell_volume 62.57164326
_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 0.33333300 0.66666700 0.75000000 1.0
Hf Hf1 1 0.66666700 0.33333300 0.25000000 1.0
H H2 1 0.18101900 0.36203700 0.25000000 1.0
H H3 1 0.63796300 0.81898100 0.25000000 1.0
H H4 1 0.18101900 0.81898100 0.25000000 1.0
H H5 1 0.81898100 0.63796300 0.75000000 1.0
H H6 1 0.36203700 0.18101900 0.75000000 1.0
H H7 1 0.81898100 0.18101900 0.75000000 1.0
