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LuWClO4

Alexandria ALEX

Alex-ID: agm005226064 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LuWClO4
Alex-ID
agm005226064
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
242.77
ų
Cell a
5.9472
Å
Cell b
6.5978
Å
Cell c
6.9385
Å
α angle
73.18
°
β angle
76.64
°
γ angle
70.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuWClO4
Lu
2.00 · 14.3%
W
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-2.7472
eV/atom
Corrected total energy
-115.5826
eV
Raw total energy
-101.2622
eV

Electronic Structure

Indirect band gap
3.5734
eV
Direct band gap
3.8025
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

WO3 Lu2WO6 WCl6

Computed at

2023-05-06 20:40:25.522380

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: agm005226064).

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 agm005226064
data_agm005226064
_cell_length_a     5.94717
_cell_length_b     6.59779
_cell_length_c     6.93846
_cell_angle_alpha  73.17606
_cell_angle_beta   76.64132
_cell_angle_gamma  70.39340
_cell_volume       242.76722
_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
  Lu1 Lu 0.24552 0.19848 0.86562 1.00000
  Lu2 Lu 0.75448 0.80152 0.13438 1.00000
  W1 W 0.38113 0.35763 0.26186 1.00000
  W2 W 0.61887 0.64237 0.73814 1.00000
  Cl1 Cl 0.98709 0.03958 0.22454 1.00000
  Cl2 Cl 0.01291 0.96042 0.77546 1.00000
  O1 O 0.36146 0.25483 0.53298 1.00000
  O2 O 0.63854 0.74517 0.46702 1.00000
  O3 O 0.41732 0.46957 0.81912 1.00000
  O4 O 0.58268 0.53043 0.18088 1.00000
  O5 O 0.91517 0.47323 0.79534 1.00000
  O6 O 0.08483 0.52677 0.20466 1.00000
  O7 O 0.46634 0.12456 0.13366 1.00000
  O8 O 0.53366 0.87544 0.86634 1.00000
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