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CaTeClO2

Alexandria ALEX

Alex-ID: agm005010193 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CaTeClO2
Alex-ID
agm005010193
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
203.95
ų
Cell a
4.4433
Å
Cell b
6.4463
Å
Cell c
7.4366
Å
α angle
106.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTeClO2
Ca
2.00 · 20.0%
Te
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-2.0797
eV/atom
Corrected total energy
-53.4249
eV
Raw total energy
-50.6158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Ca4Te3(ClO2)4 Te

Computed at

2022-07-04 20:48:29.622078

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: agm005010193).

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 agm005010193
data_agm005010193
_cell_length_a     4.44331
_cell_length_b     6.44625
_cell_length_c     7.43660
_cell_angle_alpha  106.76846
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.94689
_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 0.25000 0.67730 0.92172 1.00000
  Ca2 Ca 0.75000 0.32270 0.07828 1.00000
  Te1 Te 0.25000 0.69059 0.42615 1.00000
  Te2 Te 0.75000 0.30941 0.57385 1.00000
  Cl1 Cl 0.25000 0.07335 0.83715 1.00000
  Cl2 Cl 0.75000 0.92665 0.16285 1.00000
  O1 O 0.75000 0.47930 0.40112 1.00000
  O2 O 0.25000 0.52070 0.59888 1.00000
  O3 O 0.75000 0.49711 0.83447 1.00000
  O4 O 0.25000 0.50289 0.16553 1.00000
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