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CeW5O16

Alexandria ALEX

Alex-ID: agm008245656 · Space group: P222 (#16)

Alexandria Database API

Basic Information

Formula
CeW5O16
Alex-ID
agm008245656
Elements
3
Sites
22
Space group
P222 (#16)
Crystal system
orthorhombic
Volume
303.69
ų
Cell a
7.5163
Å
Cell b
3.9300
Å
Cell c
10.2808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeW5O16
Ce
1.00 · 4.5%
W
5.00 · 22.7%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-2.3583
eV/atom
Corrected total energy
-201.9130
eV
Raw total energy
-168.9213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
3.1418
Total magnetisation
1.7722
μB

Additional Information

Prototype ID

AB5C16_2_spg3

Decomposition

CeO2 WO2 WO3

Computed at

2025-01-23 00:07:24

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: agm008245656).

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 agm008245656
data_agm008245656
_cell_length_a     7.51634
_cell_length_b     3.93004
_cell_length_c     10.28082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00029
_cell_angle_gamma  90.00000
_cell_volume       303.69083
_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
  Ce1 Ce 0.50000 0.01173 0.50000 1.00000
  W1 W 0.74926 0.98151 0.81735 1.00000
  W2 W 0.00000 0.01184 0.50000 1.00000
  W3 W 0.25074 0.98151 0.18265 1.00000
  W4 W 0.25074 0.04192 0.81736 1.00000
  W5 W 0.74926 0.04192 0.18264 1.00000
  O1 O 0.25349 0.51885 0.81700 1.00000
  O2 O 0.25347 0.50459 0.18301 1.00000
  O3 O 0.74653 0.50459 0.81699 1.00000
  O4 O 0.69646 0.01174 1.00000 1.00000
  O5 O 0.74651 0.51885 0.18300 1.00000
  O6 O 0.19723 0.01572 0.62717 1.00000
  O7 O 1.00000 0.01169 0.15068 1.00000
  O8 O 0.50000 0.01169 0.24399 1.00000
  O9 O 0.00000 0.51182 0.50000 1.00000
  O10 O 0.80277 0.01572 0.37283 1.00000
  O11 O 0.19723 0.00786 0.37282 1.00000
  O12 O 0.30354 0.01174 0.00000 1.00000
  O13 O 0.50000 0.51173 0.50000 1.00000
  O14 O 0.80277 0.00786 0.62718 1.00000
  O15 O 0.50000 0.01169 0.75601 1.00000
  O16 O 0.00000 0.01169 0.84932 1.00000
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