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Y4WO10

Alexandria ALEX

Alex-ID: agm005994345 · Space group: I4/m (#87)

Basic Information

Formula
Y4WO10
Alex-ID
agm005994345
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
188.71
ų
Cell a
5.3213
Å
Cell b
6.5224
Å
Cell c
6.5224
Å
α angle
80.42
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4WO10
Y
4.00 · 26.7%
W
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2269
eV/atom
Formation energy
-3.1083
eV/atom
Corrected total energy
-135.0121
eV
Raw total energy
-123.6382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
11.2219
Total magnetisation
1.2052
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Y2WO6 YO2

Computed at

2023-08-08 11:28:23.105470

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: agm005994345).

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 agm005994345
data_agm005994345
_cell_length_a     5.32133
_cell_length_b     6.52236
_cell_length_c     6.52236
_cell_angle_alpha  80.42101
_cell_angle_beta   65.92509
_cell_angle_gamma  65.92511
_cell_volume       188.70509
_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 0.40246 0.79446 0.40062 1.00000
  Y2 Y 0.80308 0.59938 0.79446 1.00000
  Y3 Y 0.19692 0.40062 0.20554 1.00000
  Y4 Y 0.59754 0.20554 0.59938 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.67752 0.27529 0.91590 1.00000
  O3 O 0.04719 0.08410 0.27529 1.00000
  O4 O 0.40658 0.91590 0.72471 1.00000
  O5 O 0.86871 0.72471 0.08410 1.00000
  O6 O 0.32248 0.72471 0.08410 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13129 0.27529 0.91590 1.00000
  O9 O 0.59342 0.08410 0.27529 1.00000
  O10 O 0.95281 0.91590 0.72471 1.00000
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