HfIr
传统材料 TRAMP-ID: mp-1007786 · Space group: P2_1/m (#11)
Basic Information
Formula
HfIr
MP-ID
mp-1007786
Elements
2
Sites
4
Density
17.0376
g/cm³
Volume
72.26
ų
Cell a
4.4829
Å
Cell b
3.1691
Å
Cell c
5.3547
Å
α Angle
71.79
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 17.44 | 5.0864 | 6.1 | (0,0,1) |
| 29.38 | 3.0404 | 3.0 | (0,1,1) |
| 29.68 | 3.0103 | 3.4 | (0,1,0) |
| 35.29 | 2.5432 | 68.4 | (0,0,2) |
| 35.68 | 2.5163 | 87.8 | (1,1,1) |
| 35.93 | 2.4991 | 100.0 | (1,1,0) |
| 38.55 | 2.3357 | 11.4 | (0,1,2) |
| 39.25 | 2.2952 | 9.8 | (0,1,-1) |
| 40.23 | 2.2414 | 78.3 | (2,0,0) |
| 40.79 | 2.2120 | 53.6 | (1,0,2) |
| 43.70 | 2.0714 | 67.1 | (1,1,2) |
| 44.15 | 2.0511 | 1.2 | (2,0,1) |
| 44.34 | 2.0430 | 58.1 | (1,1,-1) |
| 50.59 | 1.8042 | 1.4 | (2,1,1) |
| 50.78 | 1.7978 | 1.6 | (2,1,0) |
| 53.06 | 1.7258 | 5.1 | (0,1,3) |
| 53.99 | 1.6985 | 6.0 | (0,1,-2) |
| 54.09 | 1.6955 | 1.1 | (0,0,3) |
| 54.58 | 1.6816 | 39.9 | (2,0,2) |
| 56.94 | 1.6172 | 7.4 | (2,1,2) |
| 57.20 | 1.6106 | 5.9 | (1,1,3) |
| 57.47 | 1.6036 | 6.5 | (2,1,-1) |
| 58.07 | 1.5883 | 7.1 | (1,1,-2) |
| 58.17 | 1.5858 | 2.2 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.94799
eV/atom
Energy/atom
-10.34580
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.3458
eV/atom
Volume/atom
18.07
ų
c/a Ratio
1.1945
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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 · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Hf · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007786
Reference Citation
The crystal structure and related material properties of HfIr were obtained from the Materials Project database (MP-ID: mp-1007786, 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_HfIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48286700
_cell_length_b 3.16910300
_cell_length_c 5.35466825
_cell_angle_alpha 71.78588461
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIr
_chemical_formula_sum 'Hf2 Ir2'
_cell_volume 72.26040876
_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 0.75000000 0.64911300 0.21332800 1.0
Hf Hf1 1 0.25000000 0.35088700 0.78667200 1.0
Ir Ir2 1 0.75000000 0.90295700 0.68406200 1.0
Ir Ir3 1 0.25000000 0.09704300 0.31593800 1.0
