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CaClO

Alexandria ALEX

Alex-ID: agm005474697 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
CaClO
Alex-ID
agm005474697
Elements
3
Sites
6
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
127.84
ų
Cell a
3.9822
Å
Cell b
3.9822
Å
Cell c
9.3087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaClO
Ca
2.00 · 33.3%
Cl
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3170
eV/atom
Formation energy
-2.2942
eV/atom
Corrected total energy
-30.1937
eV
Raw total energy
-28.7891
eV

Electronic Structure

Indirect band gap
0.6675
eV
Direct band gap
0.6911
eV
DOS at Fermi level
-0.2410
Total magnetisation
2.0018
μB

Additional Information

Prototype ID

ABC_359_spg186

Decomposition

Ca4Cl6O Ca(ClO)2 CaO

Computed at

2023-03-21 16:53:47.268956

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: agm005474697).

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 agm005474697
data_agm005474697
_cell_length_a     3.98215
_cell_length_b     3.98215
_cell_length_c     9.30870
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       127.83662
_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
  Ca1 Ca 0.33333 0.66667 0.81081 1.00000
  Ca2 Ca 0.66667 0.33333 0.31081 1.00000
  Cl1 Cl 0.33333 0.66667 0.50464 1.00000
  Cl2 Cl 0.66667 0.33333 0.00464 1.00000
  O1 O 0.00000 0.00000 0.26755 1.00000
  O2 O 0.00000 0.00000 0.76755 1.00000
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