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Ca3(ClO3)2

Alexandria ALEX

Alex-ID: agm005508537 · Space group: P31m (#157)

Basic Information

Formula
Ca3(ClO3)2
Alex-ID
agm005508537
Elements
3
Sites
11
Space group
P31m (#157)
Crystal system
trigonal
Volume
213.16
ų
Cell a
6.5000
Å
Cell b
6.5000
Å
Cell c
5.8259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(ClO3)2
Ca
3.00 · 27.3%
Cl
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4625
eV/atom
Formation energy
-1.7295
eV/atom
Corrected total energy
-57.2875
eV
Raw total energy
-53.0738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3587
Total magnetisation
4.0145
μB

Additional Information

Prototype ID

A2B3C6_138_spg157

Decomposition

CaO8 Ca(ClO)2 CaO

Computed at

2023-03-16 07:58:12.303011

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: agm005508537).

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 agm005508537
data_agm005508537
_cell_length_a     6.49995
_cell_length_b     6.49995
_cell_length_c     5.82586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       213.16257
_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 0.33058 0.33058 0.01267 1.00000
  Ca2 Ca 0.66942 1.00000 0.01267 1.00000
  Ca3 Ca 1.00000 0.66942 0.01267 1.00000
  Cl1 Cl 0.33333 0.66667 0.50820 1.00000
  Cl2 Cl 0.66667 0.33333 0.50820 1.00000
  O1 O 0.00000 0.00000 0.85622 1.00000
  O2 O 0.33333 0.66667 0.79095 1.00000
  O3 O 0.66667 0.33333 0.79095 1.00000
  O4 O 0.66528 0.66528 0.14489 1.00000
  O5 O 0.33472 1.00000 0.14489 1.00000
  O6 O 1.00000 0.33472 0.14489 1.00000
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