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CoSbClO2

Alexandria ALEX

Alex-ID: agm005010264 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CoSbClO2
Alex-ID
agm005010264
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
170.27
ų
Cell a
3.5044
Å
Cell b
5.9644
Å
Cell c
8.4370
Å
α angle
105.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSbClO2
Co
2.00 · 20.0%
Sb
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-1.4512
eV/atom
Corrected total energy
-59.3452
eV
Raw total energy
-52.7880
eV

Electronic Structure

Indirect band gap
1.8549
eV
Direct band gap
1.8549
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0074
μB

Additional Information

Prototype ID

ABCD2_118_spg11

Decomposition

Co2Cl2O Co2Sb3Cl3O5 Co Co7(SbO6)2

Computed at

2022-07-04 20:29:52.249342

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: agm005010264).

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 agm005010264
data_agm005010264
_cell_length_a     3.50438
_cell_length_b     5.96440
_cell_length_c     8.43697
_cell_angle_alpha  105.08156
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.27163
_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
  Co1 Co 0.25000 0.70637 0.98339 1.00000
  Co2 Co 0.75000 0.29363 0.01661 1.00000
  Sb1 Sb 0.25000 0.65259 0.37695 1.00000
  Sb2 Sb 0.75000 0.34741 0.62305 1.00000
  Cl1 Cl 0.25000 0.03933 0.84063 1.00000
  Cl2 Cl 0.75000 0.96067 0.15937 1.00000
  O1 O 0.75000 0.47331 0.39047 1.00000
  O2 O 0.25000 0.52669 0.60953 1.00000
  O3 O 0.75000 0.52130 0.86744 1.00000
  O4 O 0.25000 0.47870 0.13256 1.00000
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