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TlSbClO2

Alexandria ALEX

Alex-ID: agm005010260 · Space group: P2_1/m (#11)

Basic Information

Formula
TlSbClO2
Alex-ID
agm005010260
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
218.18
ų
Cell a
4.1413
Å
Cell b
6.8761
Å
Cell c
7.9066
Å
α angle
104.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSbClO2
Tl
2.00 · 20.0%
Sb
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
-1.3847
eV/atom
Corrected total energy
-49.1644
eV
Raw total energy
-46.3552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.3980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

TlCl SbO2

Computed at

2022-07-04 20:34:31.451776

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: agm005010260).

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 agm005010260
data_agm005010260
_cell_length_a     4.14129
_cell_length_b     6.87612
_cell_length_c     7.90657
_cell_angle_alpha  104.28835
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.18290
_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
  Tl1 Tl 0.25000 0.70345 0.94627 1.00000
  Tl2 Tl 0.75000 0.29655 0.05373 1.00000
  Sb1 Sb 0.25000 0.65257 0.41526 1.00000
  Sb2 Sb 0.75000 0.34743 0.58474 1.00000
  Cl1 Cl 0.25000 0.05204 0.80133 1.00000
  Cl2 Cl 0.75000 0.94796 0.19867 1.00000
  O1 O 0.75000 0.55553 0.43634 1.00000
  O2 O 0.25000 0.44447 0.56366 1.00000
  O3 O 0.75000 0.51990 0.83295 1.00000
  O4 O 0.25000 0.48010 0.16705 1.00000
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