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Ca2Zn(ClO)2

Alexandria ALEX

Alex-ID: agm017237807 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Zn(ClO)2
Alex-ID
agm017237807
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.60
ų
Cell a
6.2044
Å
Cell b
6.2044
Å
Cell c
6.8871
Å
α angle
60.89
°
β angle
119.11
°
γ angle
144.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn(ClO)2
Ca
2.00 · 28.6%
Zn
1.00 · 14.3%
Cl
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-2.6305
eV/atom
Corrected total energy
-36.1200
eV
Raw total energy
-34.7155
eV

Electronic Structure

Indirect band gap
3.9035
eV
Direct band gap
4.0768
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Ca4Cl6O ZnO CaO

Computed at

2025-04-18 19:49:06

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: agm017237807).

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 agm017237807
data_agm017237807
_cell_length_a     6.20438
_cell_length_b     6.20438
_cell_length_c     6.88715
_cell_angle_alpha  60.88619
_cell_angle_beta   119.11381
_cell_angle_gamma  144.41798
_cell_volume       132.60282
_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 0.21750 0.78250 0.76502 1.00000
  Ca2 Ca 0.78250 0.21750 0.23498 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.59302 0.40698 0.38418 1.00000
  Cl2 Cl 0.40698 0.59302 0.61582 1.00000
  O1 O 0.16757 0.83243 0.04741 1.00000
  O2 O 0.83243 0.16757 0.95259 1.00000
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