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Ir4W

Alexandria ALEX

Alex-ID: agm002245656 · Space group: I4/m (#87)

Basic Information

Formula
Ir4W
Alex-ID
agm002245656
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
73.96
ų
Cell a
3.9074
Å
Cell b
4.7687
Å
Cell c
4.7704
Å
α angle
80.33
°
β angle
65.79
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4W
Ir
4.00 · 80.0%
W
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.1813
eV/atom
Corrected total energy
-49.3038
eV
Raw total energy
-49.3038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0848
eV
DOS at Fermi level
4.3271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Ir8W Ir3W

Computed at

2018-06-26 13:41:03

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: agm002245656).

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 agm002245656
data_agm002245656
_cell_length_a     3.90736
_cell_length_b     4.76872
_cell_length_c     4.77036
_cell_angle_alpha  80.32958
_cell_angle_beta   65.78717
_cell_angle_gamma  65.82154
_cell_volume       73.95539
_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 0.20329 0.40071 0.19307 1.00000
  Ir2 Ir 0.60335 0.19310 0.59914 1.00000
  Ir3 Ir 0.39665 0.80690 0.40086 1.00000
  Ir4 Ir 0.79671 0.59929 0.80693 1.00000
  W1 W 0.00000 0.00000 1.00000 1.00000
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