Navigation

HEAS Data Platform · Materials Science Database

Ba3(ClO)2

Alexandria ALEX

Alex-ID: agm005240739 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ba3(ClO)2
Alex-ID
agm005240739
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
928.35
ų
Cell a
6.4221
Å
Cell b
7.4276
Å
Cell c
19.4620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ClO)2
Ba
12.00 · 42.9%
Cl
8.00 · 28.6%
O
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-2.8612
eV/atom
Corrected total energy
-152.8821
eV
Raw total energy
-147.2638
eV

Electronic Structure

Indirect band gap
2.4090
eV
Direct band gap
2.4090
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1603_spg62

Decomposition

Ba2Cl2O BaO

Computed at

2023-05-12 01:28:16.000978

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: agm005240739).

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 agm005240739
data_agm005240739
_cell_length_a     6.42206
_cell_length_b     7.42763
_cell_length_c     19.46203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       928.35214
_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 0.25000 0.15863 0.02018 1.00000
  Ba2 Ba 0.25000 0.69081 0.10351 1.00000
  Ba3 Ba 0.75000 0.07591 0.15790 1.00000
  Ba4 Ba 0.25000 0.57591 0.34210 1.00000
  Ba5 Ba 0.75000 0.19081 0.39649 1.00000
  Ba6 Ba 0.75000 0.65863 0.47982 1.00000
  Ba7 Ba 0.25000 0.34137 0.52018 1.00000
  Ba8 Ba 0.25000 0.80919 0.60351 1.00000
  Ba9 Ba 0.75000 0.42409 0.65790 1.00000
  Ba10 Ba 0.25000 0.92409 0.84210 1.00000
  Ba11 Ba 0.75000 0.30919 0.89649 1.00000
  Ba12 Ba 0.75000 0.84137 0.97982 1.00000
  Cl1 Cl 0.75000 0.42060 0.05410 1.00000
  Cl2 Cl 0.25000 0.33900 0.20387 1.00000
  Cl3 Cl 0.75000 0.83900 0.29613 1.00000
  Cl4 Cl 0.25000 0.92060 0.44590 1.00000
  Cl5 Cl 0.75000 0.07940 0.55410 1.00000
  Cl6 Cl 0.25000 0.16100 0.70387 1.00000
  Cl7 Cl 0.75000 0.66100 0.79613 1.00000
  Cl8 Cl 0.25000 0.57940 0.94590 1.00000
  O1 O 0.50136 0.92955 0.08149 1.00000
  O2 O 0.99864 0.92955 0.08149 1.00000
  O3 O 0.00136 0.42955 0.41851 1.00000
  O4 O 0.49864 0.42955 0.41851 1.00000
  O5 O 0.50136 0.57045 0.58149 1.00000
  O6 O 0.99864 0.57045 0.58149 1.00000
  O7 O 0.00136 0.07045 0.91851 1.00000
  O8 O 0.49864 0.07045 0.91851 1.00000
Get direct link