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HEAS Data Platform · Materials Science Database

YW

Alexandria ALEX

Alex-ID: agm004451663 · Space group: I4/m (#87)

Basic Information

Formula
YW
Alex-ID
agm004451663
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
512.11
ų
Cell a
12.4674
Å
Cell b
12.4674
Å
Cell c
3.2947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YW
Y
8.00 · 50.0%
W
8.00 · 50.0%

Energy & Stability

Energy above hull
1.0823
eV/atom
Formation energy
1.0823
eV/atom
Corrected total energy
-138.0129
eV
Raw total energy
-138.0129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2185_spg87

Decomposition

W Y

Computed at

2022-05-30 14:26:21.329697

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: agm004451663).

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 agm004451663
data_agm004451663
_cell_length_a     12.46737
_cell_length_b     12.46737
_cell_length_c     3.29469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.11064
_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
  Y1 Y 0.44990 0.83003 0.00000 1.00000
  Y2 Y 0.55010 0.16997 0.00000 1.00000
  Y3 Y 0.16997 0.44990 0.00000 1.00000
  Y4 Y 0.83003 0.55010 0.00000 1.00000
  Y5 Y 0.94990 0.33003 0.50000 1.00000
  Y6 Y 0.05010 0.66997 0.50000 1.00000
  Y7 Y 0.66997 0.94990 0.50000 1.00000
  Y8 Y 0.33003 0.05010 0.50000 1.00000
  W1 W 0.32115 0.26333 0.00000 1.00000
  W2 W 0.67885 0.73667 0.00000 1.00000
  W3 W 0.73667 0.32115 0.00000 1.00000
  W4 W 0.26333 0.67885 0.00000 1.00000
  W5 W 0.82115 0.76333 0.50000 1.00000
  W6 W 0.17885 0.23667 0.50000 1.00000
  W7 W 0.23667 0.82115 0.50000 1.00000
  W8 W 0.76333 0.17885 0.50000 1.00000
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