Navigation

HEAS Data Platform · Materials Science Database

In2W

Alexandria ALEX

Alex-ID: agm005446477 · Space group: C2/m (#12)

Basic Information

Formula
In2W
Alex-ID
agm005446477
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.15
ų
Cell a
6.1909
Å
Cell b
6.1909
Å
Cell c
7.8942
Å
α angle
62.30
°
β angle
62.30
°
γ angle
29.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2W
In
4.00 · 66.7%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4772
eV/atom
Formation energy
0.4772
eV/atom
Corrected total energy
-34.1216
eV
Raw total energy
-34.1216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
3.9464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2637_spg12

Decomposition

W In

Computed at

2023-03-21 05:41:31.733355

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: agm005446477).

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 agm005446477
data_agm005446477
_cell_length_a     6.19086
_cell_length_b     6.19086
_cell_length_c     7.89424
_cell_angle_alpha  62.30027
_cell_angle_beta   62.30027
_cell_angle_gamma  29.88332
_cell_volume       132.15366
_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
  In1 In 0.84924 0.84924 0.63050 1.00000
  In2 In 0.44640 0.44640 0.23057 1.00000
  In3 In 0.55360 0.55360 0.76943 1.00000
  In4 In 0.15076 0.15076 0.36950 1.00000
  W1 W 0.17732 0.17732 0.97575 1.00000
  W2 W 0.82268 0.82268 0.02425 1.00000
Get direct link