Basic Information
Formula
MoIr3
MP-ID
mp-11482
Elements
2
Sites
8
Density
19.3241
g/cm³
Volume
115.59
ų
Cell a
5.5090
Å
Cell b
5.5090
Å
Cell c
4.3980
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
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 |
|---|---|---|---|
| 18.60 | 4.7710 | 4.0 | (1,0,-1,0) |
| 27.58 | 3.2337 | 8.8 | (1,0,-1,1) |
| 32.51 | 2.7545 | 2.7 | (2,-1,-1,0) |
| 32.51 | 2.7545 | 1.3 | (1,-2,1,0) |
| 37.71 | 2.3855 | 12.1 | (2,0,-2,0) |
| 37.71 | 2.3855 | 24.2 | (2,-2,0,0) |
| 41.05 | 2.1990 | 38.4 | (0,0,0,2) |
| 43.14 | 2.0969 | 50.0 | (2,0,-2,1) |
| 43.14 | 2.0969 | 100.0 | (2,-2,0,1) |
| 53.31 | 1.7185 | 2.2 | (2,-1,-1,2) |
| 55.04 | 1.6685 | 1.6 | (3,-1,-2,1) |
| 55.04 | 1.6685 | 1.0 | (2,-3,1,1) |
| 56.95 | 1.6168 | 7.4 | (2,0,-2,2) |
| 56.95 | 1.6168 | 14.8 | (2,-2,0,2) |
| 68.08 | 1.3773 | 17.4 | (4,-2,-2,0) |
| 68.08 | 1.3773 | 8.7 | (2,-4,2,0) |
| 76.23 | 1.2490 | 19.0 | (2,0,-2,3) |
| 76.23 | 1.2490 | 9.5 | (2,-2,0,3) |
| 80.53 | 1.1927 | 1.4 | (4,0,-4,0) |
| 80.53 | 1.1927 | 1.4 | (0,4,-4,0) |
| 80.53 | 1.1927 | 1.4 | (4,-4,0,0) |
| 82.67 | 1.1672 | 10.4 | (2,2,-4,2) |
| 82.67 | 1.1672 | 10.4 | (4,-2,-2,2) |
| 82.67 | 1.1672 | 10.4 | (2,-4,2,2) |
Energy Properties
Formation Energy/atom
-0.37208
eV/atom
Energy/atom
-46.15959
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-46.1596
eV/atom
Volume/atom
14.45
ų
c/a Ratio
0.7983
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
337.003
GPa
GVRH
189.314
GPa
Young's Modulus E
478.367
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.780
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.062
Lame λ
210.794
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Ir · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11482
Reference Citation
The crystal structure and related material properties of MoIr3 were obtained from the Materials Project database (MP-ID: mp-11482, 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_MoIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50902513
_cell_length_b 5.50902395
_cell_length_c 4.39795356
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998881
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoIr3
_chemical_formula_sum 'Mo2 Ir6'
_cell_volume 115.59278658
_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
Mo Mo0 1 0.33333300 0.66666700 0.25000000 1.0
Mo Mo1 1 0.66666700 0.33333300 0.75000000 1.0
Ir Ir2 1 0.83368313 0.66736526 0.25000000 1.0
Ir Ir3 1 0.16631687 0.83368313 0.75000000 1.0
Ir Ir4 1 0.66736526 0.83368313 0.75000000 1.0
Ir Ir5 1 0.33263474 0.16631687 0.25000000 1.0
Ir Ir6 1 0.83368313 0.16631687 0.25000000 1.0
Ir Ir7 1 0.16631687 0.33263474 0.75000000 1.0
