HIr
Traditional Materials TRAMP-ID: mp-1184680 · Space group: P6_3mc (#186)
Basic Information
Formula
HIr
MP-ID
mp-1184680
Elements
2
Sites
4
Density
17.2062
g/cm³
Volume
37.30
ų
Cell a
2.7889
Å
Cell b
2.7889
Å
Cell c
5.5367
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.34 | 2.7684 | 41.2 | (0,0,0,2) |
| 37.23 | 2.4153 | 14.5 | (1,0,-1,0) |
| 37.23 | 2.4153 | 7.3 | (1,-1,0,0) |
| 40.76 | 2.2138 | 100.0 | (1,0,-1,1) |
| 50.12 | 1.8200 | 12.3 | (1,0,-1,2) |
| 50.12 | 1.8200 | 6.2 | (1,-1,0,2) |
| 63.43 | 1.4665 | 27.9 | (1,0,-1,3) |
| 67.12 | 1.3945 | 15.7 | (2,-1,-1,0) |
| 67.69 | 1.3842 | 5.1 | (0,0,0,4) |
| 76.49 | 1.2454 | 21.6 | (2,-1,-1,2) |
| 79.34 | 1.2076 | 2.5 | (2,0,-2,0) |
| 79.87 | 1.2009 | 4.9 | (1,0,-1,4) |
| 81.59 | 1.1799 | 13.8 | (2,0,-2,1) |
| 88.29 | 1.1069 | 2.6 | (2,0,-2,2) |
| 88.29 | 1.1069 | 1.3 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
0.42423
eV/atom
Energy/atom
-27.48300
eV/atom
Energy above Hull
0.4242
eV/atom
Uncorrected Energy
-5.6914
eV/atom
Volume/atom
9.32
ų
c/a Ratio
1.9852
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
H · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184680
Reference Citation
The crystal structure and related material properties of HIr were obtained from the Materials Project database (MP-ID: mp-1184680, 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_HIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78892980
_cell_length_b 2.78892980
_cell_length_c 5.53670300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999529
_symmetry_Int_Tables_number 1
_chemical_formula_structural HIr
_chemical_formula_sum 'H2 Ir2'
_cell_volume 37.29555257
_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
H H0 1 0.66666700 0.33333300 0.52763900 1.0
H H1 1 0.33333300 0.66666700 0.02763900 1.0
Ir Ir2 1 0.66666700 0.33333300 0.84702400 1.0
Ir Ir3 1 0.33333300 0.66666700 0.34702400 1.0
