Basic Information
Formula
Ir
MP-ID
mp-101
Elements
1
Sites
1
Density
22.3044
g/cm³
Volume
14.31
ų
Cell a
2.7251
Å
Cell b
2.7251
Å
Cell c
2.7251
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 40.54 | 2.2251 | 50.0 | (1,0,0) |
| 40.54 | 2.2251 | 100.0 | (1,1,1) |
| 40.54 | 2.2251 | 50.0 | (0,1,0) |
| 47.17 | 1.9270 | 97.9 | (1,1,0) |
| 68.91 | 1.3626 | 21.3 | (2,1,1) |
| 68.91 | 1.3626 | 10.7 | (1,-1,0) |
| 68.91 | 1.3626 | 10.7 | (1,1,2) |
| 68.91 | 1.3626 | 21.3 | (1,2,1) |
| 83.13 | 1.1620 | 6.5 | (2,1,0) |
| 83.13 | 1.1620 | 13.0 | (2,0,1) |
| 83.13 | 1.1620 | 13.0 | (2,1,2) |
| 83.13 | 1.1620 | 26.1 | (2,2,1) |
| 83.13 | 1.1620 | 13.0 | (0,2,1) |
| 83.13 | 1.1620 | 6.5 | (1,2,0) |
| 87.73 | 1.1125 | 5.8 | (2,0,0) |
| 87.73 | 1.1125 | 11.7 | (2,2,2) |
| 87.73 | 1.1125 | 5.8 | (0,2,0) |
Energy Properties
Formation Energy/atom
0.00000
eV/atom
Energy/atom
-52.35935
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-52.3594
eV/atom
Volume/atom
14.31
ų
c/a Ratio
1.0000
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
KVRH
345.128
GPa
GVRH
208.901
GPa
Young's Modulus E
521.487
GPa
Poisson Ratio ν
0.248
Pugh Ratio K/G
1.652
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.171
Lame λ
205.861
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.573
Family
Pure Metal
Matrix Element
Ir · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-101
Reference Citation
The crystal structure and related material properties of Ir were obtained from the Materials Project database (MP-ID: mp-101, 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_Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72514009
_cell_length_b 2.72513899
_cell_length_c 2.72513948
_cell_angle_alpha 59.99999403
_cell_angle_beta 60.00000737
_cell_angle_gamma 60.00000566
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir
_chemical_formula_sum Ir1
_cell_volume 14.31038278
_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
Ir Ir0 1 0.00000000 -0.00000000 0.00000000 1.0
