Basic Information
Formula
Ir3W
MP-ID
mp-30745
Elements
2
Sites
8
Density
21.7454
g/cm³
Volume
116.15
ų
Cell a
5.5152
Å
Cell b
5.5152
Å
Cell c
4.4092
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 37.67 | 2.3881 | 12.1 | (2,0,-2,0) |
| 37.67 | 2.3881 | 24.1 | (2,-2,0,0) |
| 40.94 | 2.2046 | 38.4 | (0,0,0,2) |
| 43.08 | 2.0999 | 100.0 | (2,0,-2,1) |
| 43.08 | 2.0999 | 50.0 | (0,2,-2,1) |
| 56.84 | 1.6199 | 14.9 | (2,0,-2,2) |
| 56.84 | 1.6199 | 7.4 | (0,2,-2,2) |
| 67.99 | 1.3788 | 8.7 | (4,-2,-2,0) |
| 67.99 | 1.3788 | 8.7 | (2,2,-4,0) |
| 67.99 | 1.3788 | 8.7 | (2,-4,2,0) |
| 76.04 | 1.2517 | 28.8 | (2,0,-2,3) |
| 80.42 | 1.1941 | 1.4 | (4,0,-4,0) |
| 80.42 | 1.1941 | 1.4 | (4,-4,0,0) |
| 80.42 | 1.1941 | 1.4 | (0,4,-4,0) |
| 82.52 | 1.1690 | 10.4 | (4,-2,-2,2) |
| 82.52 | 1.1690 | 20.9 | (2,2,-4,2) |
| 83.96 | 1.1526 | 15.1 | (4,0,-4,1) |
| 83.96 | 1.1526 | 7.5 | (0,4,-4,1) |
| 88.75 | 1.1023 | 4.5 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.37078
eV/atom
Energy/atom
-52.48224
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-52.4822
eV/atom
Volume/atom
14.52
ų
c/a Ratio
0.7995
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
350.814
GPa
GVRH
194.892
GPa
Young's Modulus E
493.322
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.800
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.059
Lame λ
220.886
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-30745
Reference Citation
The crystal structure and related material properties of Ir3W were obtained from the Materials Project database (MP-ID: mp-30745, 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_Ir3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51517354
_cell_length_b 5.51517199
_cell_length_c 4.40916781
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000316
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir3W
_chemical_formula_sum 'Ir6 W2'
_cell_volume 116.14632935
_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
Ir Ir0 1 0.66754759 0.83377329 0.75000000 1.0
Ir Ir1 1 0.33245241 0.16622671 0.25000000 1.0
Ir Ir2 1 0.83377329 0.16622671 0.25000000 1.0
Ir Ir3 1 0.16622671 0.33245241 0.75000000 1.0
Ir Ir4 1 0.16622671 0.83377329 0.75000000 1.0
Ir Ir5 1 0.83377329 0.66754759 0.25000000 1.0
W W6 1 0.66666700 0.33333300 0.75000000 1.0
W W7 1 0.33333300 0.66666700 0.25000000 1.0
