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Ir2W

Alexandria ALEX

Alex-ID: agm006216640 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ir2W
Alex-ID
agm006216640
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
460.49
ų
Cell a
9.4905
Å
Cell b
9.4905
Å
Cell c
5.1127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2W
Ir
20.00 · 66.7%
W
10.00 · 33.3%

Energy & Stability

Energy above hull
0.3207
eV/atom
Formation energy
-0.0307
eV/atom
Corrected total energy
-307.6741
eV
Raw total energy
-307.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
19.1215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8322_spg136

Decomposition

Ir2W

Computed at

2023-12-02 18:18:55.793028

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006216640).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006216640
data_agm006216640
_cell_length_a     9.49045
_cell_length_b     9.49045
_cell_length_c     5.11266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.49065
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ir1 Ir 0.40296 0.59704 0.00000 1.00000
  Ir2 Ir 0.59704 0.40296 0.00000 1.00000
  Ir3 Ir 0.90296 0.90296 0.50000 1.00000
  Ir4 Ir 0.09704 0.09704 0.50000 1.00000
  Ir5 Ir 0.06014 0.26677 0.00000 1.00000
  Ir6 Ir 0.93986 0.73323 0.00000 1.00000
  Ir7 Ir 0.23323 0.56014 0.50000 1.00000
  Ir8 Ir 0.76677 0.43986 0.50000 1.00000
  Ir9 Ir 0.43986 0.76677 0.50000 1.00000
  Ir10 Ir 0.56014 0.23323 0.50000 1.00000
  Ir11 Ir 0.26677 0.06014 0.00000 1.00000
  Ir12 Ir 0.73323 0.93986 0.00000 1.00000
  Ir13 Ir 0.31200 0.31200 0.25039 1.00000
  Ir14 Ir 0.68800 0.68800 0.25039 1.00000
  Ir15 Ir 0.18800 0.81200 0.75039 1.00000
  Ir16 Ir 0.81200 0.18800 0.75039 1.00000
  Ir17 Ir 0.18800 0.81200 0.24961 1.00000
  Ir18 Ir 0.81200 0.18800 0.24961 1.00000
  Ir19 Ir 0.31200 0.31200 0.74961 1.00000
  Ir20 Ir 0.68800 0.68800 0.74961 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
  W3 W 0.14017 0.54168 0.00000 1.00000
  W4 W 0.85983 0.45832 0.00000 1.00000
  W5 W 0.95832 0.64017 0.50000 1.00000
  W6 W 0.04168 0.35983 0.50000 1.00000
  W7 W 0.35983 0.04168 0.50000 1.00000
  W8 W 0.64017 0.95832 0.50000 1.00000
  W9 W 0.54168 0.14017 0.00000 1.00000
  W10 W 0.45832 0.85983 0.00000 1.00000
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