BIr
Traditional Materials TRAMP-ID: mp-1183252 · Space group: P-6m2 (#187)
Basic Information
Formula
BIr
MP-ID
mp-1183252
Elements
2
Sites
2
Density
15.5622
g/cm³
Volume
21.66
ų
Cell a
3.0421
Å
Cell b
3.0421
Å
Cell c
2.7030
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 33.14 | 2.7030 | 100.0 | (0,0,0,1) |
| 34.03 | 2.6346 | 97.8 | (0,1,-1,0) |
| 34.03 | 2.6346 | 97.8 | (1,0,-1,0) |
| 34.03 | 2.6345 | 97.8 | (1,-1,0,0) |
| 48.24 | 1.8867 | 40.4 | (0,1,-1,1) |
| 48.24 | 1.8867 | 40.4 | (0,1,-1,-1) |
| 48.24 | 1.8867 | 40.4 | (1,0,-1,-1) |
| 48.24 | 1.8867 | 40.4 | (1,0,-1,1) |
| 48.24 | 1.8866 | 40.4 | (1,-1,0,-1) |
| 48.24 | 1.8866 | 40.4 | (1,-1,0,1) |
| 60.90 | 1.5211 | 20.9 | (1,1,-2,0) |
| 60.91 | 1.5211 | 20.9 | (1,-2,1,0) |
| 60.91 | 1.5211 | 20.9 | (2,-1,-1,0) |
| 69.56 | 1.3515 | 14.1 | (0,0,0,2) |
| 71.12 | 1.3256 | 11.6 | (1,1,-2,1) |
| 71.12 | 1.3256 | 11.6 | (1,1,-2,-1) |
| 71.12 | 1.3256 | 11.5 | (1,-2,1,-1) |
| 71.12 | 1.3256 | 11.5 | (1,-2,1,1) |
| 71.12 | 1.3256 | 11.5 | (2,-1,-1,-1) |
| 71.12 | 1.3256 | 11.5 | (2,-1,-1,1) |
| 71.64 | 1.3173 | 11.7 | (0,2,-2,0) |
| 71.64 | 1.3173 | 11.7 | (2,0,-2,0) |
| 71.64 | 1.3173 | 11.7 | (2,-2,0,0) |
| 79.75 | 1.2025 | 8.8 | (0,1,-1,2) |
Energy Properties
Formation Energy/atom
-0.21505
eV/atom
Energy/atom
-30.06790
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.0679
eV/atom
Volume/atom
10.83
ų
c/a Ratio
0.8885
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
B · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
B · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183252
Reference Citation
The crystal structure and related material properties of BIr were obtained from the Materials Project database (MP-ID: mp-1183252, 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_BIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04209401
_cell_length_b 3.04212215
_cell_length_c 2.70297231
_cell_angle_alpha 89.99974358
_cell_angle_beta 90.00025211
_cell_angle_gamma 119.99691627
_symmetry_Int_Tables_number 1
_chemical_formula_structural BIr
_chemical_formula_sum 'B1 Ir1'
_cell_volume 21.66381816
_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
B B0 1 0.66666831 0.33333069 0.74999900 1.0
Ir Ir1 1 0.33333169 0.66667031 0.25000000 1.0
