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Ir2Os4W3

Alexandria ALEX

Alex-ID: agm005686884 · Space group: P-1 (#2)

Basic Information

Formula
Ir2Os4W3
Alex-ID
agm005686884
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
268.51
ų
Cell a
4.8477
Å
Cell b
8.6213
Å
Cell c
7.1019
Å
α angle
71.66
°
β angle
89.83
°
γ angle
73.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Os4W3
Ir
4.00 · 22.2%
Os
8.00 · 44.4%
W
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.0853
eV/atom
Corrected total energy
-204.5355
eV
Raw total energy
-204.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
10.8348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

Ir2W Os3W IrW

Computed at

2023-06-29 06:16:38.374876

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: agm005686884).

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 agm005686884
data_agm005686884
_cell_length_a     4.84767
_cell_length_b     8.62130
_cell_length_c     7.10188
_cell_angle_alpha  71.65787
_cell_angle_beta   89.83276
_cell_angle_gamma  73.24595
_cell_volume       268.51001
_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 0.22578 0.71947 0.47485 1.00000
  Ir2 Ir 0.33117 0.50242 0.24408 1.00000
  Ir3 Ir 0.77422 0.28053 0.52515 1.00000
  Ir4 Ir 0.66883 0.49758 0.75592 1.00000
  Os1 Os 0.56203 0.05030 0.81154 1.00000
  Os2 Os 0.99814 0.16892 0.91239 1.00000
  Os3 Os 0.43797 0.94970 0.18846 1.00000
  Os4 Os 0.00186 0.83108 0.08761 1.00000
  Os5 Os 0.66676 0.83630 0.57830 1.00000
  Os6 Os 0.89593 0.38419 0.14220 1.00000
  Os7 Os 0.33324 0.16370 0.42170 1.00000
  Os8 Os 0.10407 0.61581 0.85780 1.00000
  W1 W 0.11394 0.94441 0.69136 1.00000
  W2 W 0.44376 0.27735 0.02832 1.00000
  W3 W 0.88606 0.05559 0.30864 1.00000
  W4 W 0.55624 0.72265 0.97168 1.00000
  W5 W 0.21895 0.38939 0.64141 1.00000
  W6 W 0.78105 0.61061 0.35859 1.00000
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