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CaTlClO2

Alexandria ALEX

Alex-ID: agm005010261 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CaTlClO2
Alex-ID
agm005010261
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.80
ų
Cell a
4.1649
Å
Cell b
6.4700
Å
Cell c
8.2229
Å
α angle
94.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlClO2
Ca
2.00 · 20.0%
Tl
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-2.0306
eV/atom
Corrected total energy
-51.3827
eV
Raw total energy
-48.5736
eV

Electronic Structure

Indirect band gap
1.7113
eV
Direct band gap
2.0033
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1655_spg11

Decomposition

CaCl2 Tl2O3 Ca2Tl2O5

Computed at

2022-07-04 20:33:14.007579

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: agm005010261).

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 agm005010261
data_agm005010261
_cell_length_a     4.16488
_cell_length_b     6.46997
_cell_length_c     8.22295
_cell_angle_alpha  94.80906
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.80093
_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 0.75000 0.20341 0.60915 1.00000
  Ca2 Ca 0.25000 0.79659 0.39085 1.00000
  Tl1 Tl 0.25000 0.92525 0.85007 1.00000
  Tl2 Tl 0.75000 0.07475 0.14993 1.00000
  Cl1 Cl 0.75000 0.46687 0.31170 1.00000
  Cl2 Cl 0.25000 0.53313 0.68830 1.00000
  O1 O 0.75000 0.09603 0.89366 1.00000
  O2 O 0.25000 0.90397 0.10634 1.00000
  O3 O 0.25000 0.03188 0.61841 1.00000
  O4 O 0.75000 0.96812 0.38159 1.00000
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