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HoZn(WO3)2

Alexandria ALEX

Alex-ID: agm005233176 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
HoZn(WO3)2
Alex-ID
agm005233176
Elements
4
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
252.52
ų
Cell a
5.5008
Å
Cell b
5.8489
Å
Cell c
7.8546
Å
α angle
87.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZn(WO3)2
Ho
2.00 · 10.0%
Zn
2.00 · 10.0%
W
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2044
eV/atom
Formation energy
-2.2599
eV/atom
Corrected total energy
-168.2223
eV
Raw total energy
-142.3908
eV

Electronic Structure

Indirect band gap
1.0818
eV
Direct band gap
1.1157
eV
DOS at Fermi level
-0.0121
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_59_spg31

Decomposition

Ho2WO6 ZnO W WO2

Computed at

2023-05-08 13:32:24.706983

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: agm005233176).

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 agm005233176
data_agm005233176
_cell_length_a     5.50080
_cell_length_b     5.84894
_cell_length_c     7.85461
_cell_angle_alpha  87.73958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.51630
_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
  Ho1 Ho 0.02806 0.67904 0.26256 1.00000
  Ho2 Ho 0.52806 0.32096 0.73744 1.00000
  Zn1 Zn 0.51802 0.30317 0.27426 1.00000
  Zn2 Zn 0.01802 0.69683 0.72574 1.00000
  W1 W 0.99612 0.23170 0.50375 1.00000
  W2 W 0.00650 0.23534 0.00027 1.00000
  W3 W 0.50650 0.76466 0.99973 1.00000
  W4 W 0.49612 0.76830 0.49625 1.00000
  O1 O 0.13862 0.22512 0.76043 1.00000
  O2 O 0.14116 0.90450 0.46322 1.00000
  O3 O 0.17995 0.93643 0.07138 1.00000
  O4 O 0.31001 0.44772 0.44238 1.00000
  O5 O 0.31065 0.45344 0.07806 1.00000
  O6 O 0.37089 0.70081 0.76004 1.00000
  O7 O 0.63862 0.77488 0.23957 1.00000
  O8 O 0.67995 0.06357 0.92862 1.00000
  O9 O 0.64116 0.09550 0.53678 1.00000
  O10 O 0.81001 0.55228 0.55762 1.00000
  O11 O 0.81065 0.54656 0.92194 1.00000
  O12 O 0.87089 0.29919 0.23996 1.00000
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