Navigation

HEAS Data Platform · Materials Science Database

BaClO3

Alexandria ALEX

Alex-ID: agm005507050 · Space group: P2_1/m (#11)

Basic Information

Formula
BaClO3
Alex-ID
agm005507050
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
204.90
ų
Cell a
4.0935
Å
Cell b
4.1131
Å
Cell c
12.1829
Å
α angle
87.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaClO3
Ba
2.00 · 20.0%
Cl
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
-1.6459
eV/atom
Corrected total energy
-52.5612
eV
Raw total energy
-48.3474
eV

Electronic Structure

Indirect band gap
0.4068
eV
Direct band gap
0.4068
eV
DOS at Fermi level
-0.0025
Total magnetisation
1.9817
μB

Additional Information

Prototype ID

ABC3_4490_spg11

Decomposition

Ba(ClO3)2 BaClO2 BaO10

Computed at

2023-03-20 12:32:48.463111

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: agm005507050).

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 agm005507050
data_agm005507050
_cell_length_a     4.09349
_cell_length_b     4.11310
_cell_length_c     12.18292
_cell_angle_alpha  87.32068
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.89879
_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 0.75000 0.25843 0.69585 1.00000
  Ba2 Ba 0.25000 0.74157 0.30415 1.00000
  Cl1 Cl 0.25000 0.61144 0.88785 1.00000
  Cl2 Cl 0.75000 0.38856 0.11215 1.00000
  O1 O 0.75000 0.77529 0.55309 1.00000
  O2 O 0.25000 0.19972 0.55561 1.00000
  O3 O 0.25000 0.22471 0.44691 1.00000
  O4 O 0.75000 0.80028 0.44439 1.00000
  O5 O 0.25000 0.74249 0.75222 1.00000
  O6 O 0.75000 0.25751 0.24778 1.00000
Get direct link