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CaTlCl5O7

Alexandria ALEX

Alex-ID: agm005273185 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaTlCl5O7
Alex-ID
agm005273185
Elements
4
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
727.29
ų
Cell a
9.1285
Å
Cell b
9.1285
Å
Cell c
9.6500
Å
α angle
80.15
°
β angle
80.15
°
γ angle
67.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlCl5O7
Ca
2.00 · 7.1%
Tl
2.00 · 7.1%
Cl
10.00 · 35.7%
O
14.00 · 50.0%

Energy & Stability

Energy above hull
0.4833
eV/atom
Formation energy
-0.7230
eV/atom
Corrected total energy
-110.9337
eV
Raw total energy
-101.1017
eV

Electronic Structure

Indirect band gap
0.0207
eV
Direct band gap
0.0898
eV
DOS at Fermi level
11.8074
Total magnetisation
0.9791
μB

Additional Information

Prototype ID

ABC5D7_26_spg12

Decomposition

Ca(ClO3)2 TlClO4 TlCl3 ClO2

Computed at

2023-05-12 10:03:56.085025

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: agm005273185).

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 agm005273185
data_agm005273185
_cell_length_a     9.12847
_cell_length_b     9.12847
_cell_length_c     9.64999
_cell_angle_alpha  80.15343
_cell_angle_beta   80.15343
_cell_angle_gamma  67.55115
_cell_volume       727.28937
_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 0.23233 0.23233 0.59858 1.00000
  Ca2 Ca 0.76767 0.76767 0.40142 1.00000
  Tl1 Tl 0.78026 0.21974 0.00000 1.00000
  Tl2 Tl 0.21974 0.78026 0.00000 1.00000
  Cl1 Cl 0.67779 0.05000 0.58184 1.00000
  Cl2 Cl 0.05000 0.67779 0.58184 1.00000
  Cl3 Cl 0.32221 0.95000 0.41816 1.00000
  Cl4 Cl 0.95000 0.32221 0.41816 1.00000
  Cl5 Cl 0.55792 0.84891 0.00875 1.00000
  Cl6 Cl 0.84891 0.55792 0.00875 1.00000
  Cl7 Cl 0.44208 0.15109 0.99125 1.00000
  Cl8 Cl 0.15109 0.44208 0.99125 1.00000
  Cl9 Cl 0.08353 0.08353 0.81178 1.00000
  Cl10 Cl 0.91647 0.91647 0.18822 1.00000
  O1 O 0.49018 0.14588 0.61915 1.00000
  O2 O 0.14588 0.49018 0.61915 1.00000
  O3 O 0.50982 0.85412 0.38085 1.00000
  O4 O 0.85412 0.50982 0.38085 1.00000
  O5 O 0.46158 0.60475 0.71183 1.00000
  O6 O 0.60475 0.46158 0.71183 1.00000
  O7 O 0.53842 0.39525 0.28817 1.00000
  O8 O 0.39525 0.53842 0.28817 1.00000
  O9 O 0.18054 0.18054 0.39521 1.00000
  O10 O 0.81946 0.81946 0.60479 1.00000
  O11 O 0.66652 0.66652 0.93647 1.00000
  O12 O 0.33348 0.33348 0.06353 1.00000
  O13 O 0.45579 0.45579 0.68067 1.00000
  O14 O 0.54421 0.54421 0.31933 1.00000
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