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XeO3

Alexandria ALEX

Alex-ID: agm005256192 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
XeO3
Alex-ID
agm005256192
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
309.96
ų
Cell a
5.9752
Å
Cell b
6.1069
Å
Cell c
8.4944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
XeO3
Xe
4.00 · 25.0%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.9464
eV/atom
Formation energy
0.9464
eV/atom
Corrected total energy
-44.4889
eV
Raw total energy
-36.0614
eV

Electronic Structure

Indirect band gap
1.8843
eV
Direct band gap
1.9036
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_122_spg62

Decomposition

O2 Xe

Computed at

2023-05-07 10:59:59.008172

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: agm005256192).

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 agm005256192
data_agm005256192
_cell_length_a     5.97520
_cell_length_b     6.10692
_cell_length_c     8.49436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.95931
_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
  Xe1 Xe 0.76280 0.49874 0.30033 1.00000
  Xe2 Xe 0.23720 0.99874 0.19967 1.00000
  Xe3 Xe 0.73720 0.50126 0.80033 1.00000
  Xe4 Xe 0.26280 0.00126 0.69967 1.00000
  O1 O 0.43809 0.23638 0.17626 1.00000
  O2 O 0.74775 0.63111 0.00418 1.00000
  O3 O 0.93809 0.26362 0.82374 1.00000
  O4 O 0.55114 0.86973 0.70005 1.00000
  O5 O 0.05114 0.63027 0.29995 1.00000
  O6 O 0.25225 0.13111 0.49582 1.00000
  O7 O 0.56191 0.73638 0.32374 1.00000
  O8 O 0.44886 0.36973 0.79995 1.00000
  O9 O 0.75225 0.36889 0.50418 1.00000
  O10 O 0.94886 0.13027 0.20005 1.00000
  O11 O 0.06191 0.76362 0.67626 1.00000
  O12 O 0.24775 0.86889 0.99582 1.00000
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