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Ba3(ClO)2

Alexandria ALEX

Alex-ID: agm003307693 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(ClO)2
Alex-ID
agm003307693
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.89
ų
Cell a
4.3272
Å
Cell b
7.5569
Å
Cell c
7.6004
Å
α angle
110.44
°
β angle
106.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ClO)2
Ba
3.00 · 42.9%
Cl
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-2.8955
eV/atom
Corrected total energy
-38.4610
eV
Raw total energy
-37.0564
eV

Electronic Structure

Indirect band gap
2.5173
eV
Direct band gap
2.8701
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_258_spg12

Decomposition

Ba2Cl2O BaO

Computed at

2022-02-03 19:37:54.025136

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: agm003307693).

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 agm003307693
data_agm003307693
_cell_length_a     4.32723
_cell_length_b     7.55690
_cell_length_c     7.60035
_cell_angle_alpha  110.43615
_cell_angle_beta   106.53932
_cell_angle_gamma  90.00000
_cell_volume       221.88573
_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
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.30235 0.72586 0.60469 1.00000
  Ba3 Ba 0.69765 0.27414 0.39531 1.00000
  Cl1 Cl 0.62317 0.80435 0.24634 1.00000
  Cl2 Cl 0.37683 0.19565 0.75366 1.00000
  O1 O 0.84629 0.59162 0.69257 1.00000
  O2 O 0.15371 0.40838 0.30743 1.00000
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