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YbWClO4

Alexandria ALEX

Alex-ID: agm005227341 · Space group: P-1 (#2)

Basic Information

Formula
YbWClO4
Alex-ID
agm005227341
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.33
ų
Cell a
6.2305
Å
Cell b
7.3862
Å
Cell c
7.1511
Å
α angle
94.41
°
β angle
102.10
°
γ angle
120.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbWClO4
Yb
2.00 · 14.3%
W
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-2.4406
eV/atom
Corrected total energy
-105.3002
eV
Raw total energy
-90.9799
eV

Electronic Structure

Indirect band gap
0.0043
eV
Direct band gap
0.0172
eV
DOS at Fermi level
32.8839
Total magnetisation
2.0258
μB

Additional Information

Prototype ID

ABCD4_655_spg12

Decomposition

YbWO4 Cl2O WCl6 YbCl2

Computed at

2023-05-06 22:12:31.813849

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: agm005227341).

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 agm005227341
data_agm005227341
_cell_length_a     6.23048
_cell_length_b     7.38619
_cell_length_c     7.15111
_cell_angle_alpha  94.41035
_cell_angle_beta   102.10218
_cell_angle_gamma  120.90491
_cell_volume       269.32594
_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
  Yb1 Yb 0.51382 0.78017 0.85063 1.00000
  Yb2 Yb 0.48618 0.21983 0.14937 1.00000
  W1 W 0.27187 0.64253 0.26093 1.00000
  W2 W 0.72813 0.35747 0.73907 1.00000
  Cl1 Cl 0.96877 0.97926 0.18578 1.00000
  Cl2 Cl 0.03123 0.02074 0.81422 1.00000
  O1 O 0.39378 0.74390 0.52254 1.00000
  O2 O 0.60622 0.25610 0.47746 1.00000
  O3 O 0.08243 0.52105 0.80816 1.00000
  O4 O 0.91757 0.47895 0.19184 1.00000
  O5 O 0.60068 0.51619 0.80542 1.00000
  O6 O 0.39932 0.48381 0.19458 1.00000
  O7 O 0.40267 0.87098 0.13692 1.00000
  O8 O 0.59733 0.12902 0.86308 1.00000
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