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La(ClO)3

Alexandria ALEX

Alex-ID: agm005487348 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La(ClO)3
Alex-ID
agm005487348
Elements
3
Sites
7
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
187.00
ų
Cell a
7.3236
Å
Cell b
7.3236
Å
Cell c
4.0259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(ClO)3
La
1.00 · 14.3%
Cl
3.00 · 42.9%
O
3.00 · 42.9%

Energy & Stability

Energy above hull
1.0230
eV/atom
Formation energy
-0.8566
eV/atom
Corrected total energy
-29.5597
eV
Raw total energy
-27.4528
eV

Electronic Structure

Indirect band gap
0.1930
eV
Direct band gap
0.3997
eV
DOS at Fermi level
0.2176
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C3_279_spg189

Decomposition

La(ClO4)3 LaClO Cl2O

Computed at

2023-03-18 00:28:28.401634

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: agm005487348).

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 agm005487348
data_agm005487348
_cell_length_a     7.32364
_cell_length_b     7.32364
_cell_length_c     4.02593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.00398
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.71130 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.71130 0.50000 1.00000
  Cl3 Cl 0.28870 0.28870 0.50000 1.00000
  O1 O 0.66191 0.66191 0.00000 1.00000
  O2 O 0.33809 0.00000 0.00000 1.00000
  O3 O 0.00000 0.33809 0.00000 1.00000
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