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Cs2KTlO3

Alexandria ALEX

Alex-ID: agm011688366 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KTlO3
Alex-ID
agm011688366
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
712.22
ų
Cell a
7.5990
Å
Cell b
7.2779
Å
Cell c
12.9433
Å
α angle
84.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KTlO3
Cs
8.00 · 28.6%
K
4.00 · 14.3%
Tl
4.00 · 14.3%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3964
eV/atom
Corrected total energy
-119.3240
eV
Raw total energy
-110.8965
eV

Electronic Structure

Indirect band gap
1.4081
eV
Direct band gap
1.4081
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.5290
μB

Additional Information

Prototype ID

ABC2D3_59_spg14

Decomposition

Cs2KTlO3

Computed at

2024-09-22 21:11:11.169224

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: agm011688366).

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 agm011688366
data_agm011688366
_cell_length_a     7.59902
_cell_length_b     7.27787
_cell_length_c     12.94326
_cell_angle_alpha  84.24597
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       712.21623
_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
  Cs1 Cs 0.14783 0.40356 0.15640 1.00000
  Cs2 Cs 0.63441 0.07146 0.85595 1.00000
  Cs3 Cs 0.13441 0.92854 0.64405 1.00000
  Cs4 Cs 0.35217 0.40356 0.65640 1.00000
  Cs5 Cs 0.64783 0.59644 0.34360 1.00000
  Cs6 Cs 0.36559 0.92854 0.14405 1.00000
  Cs7 Cs 0.85217 0.59644 0.84360 1.00000
  Cs8 Cs 0.86559 0.07146 0.35595 1.00000
  K1 K 0.12713 0.64180 0.40915 1.00000
  K2 K 0.87287 0.35820 0.59085 1.00000
  K3 K 0.62713 0.35820 0.09085 1.00000
  K4 K 0.37287 0.64180 0.90915 1.00000
  Tl1 Tl 0.61445 0.85297 0.58132 1.00000
  Tl2 Tl 0.88555 0.85297 0.08132 1.00000
  Tl3 Tl 0.11445 0.14703 0.91868 1.00000
  Tl4 Tl 0.38555 0.14703 0.41868 1.00000
  O1 O 0.51107 0.75089 0.73045 1.00000
  O2 O 0.14599 0.26998 0.47118 1.00000
  O3 O 0.35401 0.26998 0.97118 1.00000
  O4 O 0.64599 0.73002 0.02882 1.00000
  O5 O 0.90310 0.16364 0.04495 1.00000
  O6 O 0.09690 0.83636 0.95505 1.00000
  O7 O 0.40310 0.83636 0.45505 1.00000
  O8 O 0.98893 0.75089 0.23045 1.00000
  O9 O 0.48893 0.24911 0.26955 1.00000
  O10 O 0.01107 0.24911 0.76955 1.00000
  O11 O 0.85401 0.73002 0.52882 1.00000
  O12 O 0.59690 0.16364 0.54495 1.00000
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