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Cs2TiTlO4

Alexandria ALEX

Alex-ID: agm004763151 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs2TiTlO4
Alex-ID
agm004763151
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
363.75
ų
Cell a
6.4950
Å
Cell b
7.2133
Å
Cell c
7.7640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiTlO4
Cs
4.00 · 25.0%
Ti
2.00 · 12.5%
Tl
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-2.2047
eV/atom
Corrected total energy
-98.8882
eV
Raw total energy
-93.2699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
5.5766
Total magnetisation
1.7288
μB

Additional Information

Prototype ID

ABC2D4_361_spg59

Decomposition

Cs2TiO3 Tl4O3 Tl2O3

Computed at

2022-07-19 03:55:55.319723

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: agm004763151).

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 agm004763151
data_agm004763151
_cell_length_a     6.49501
_cell_length_b     7.21334
_cell_length_c     7.76403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       363.75010
_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 0.50002 0.27796 0.24681 1.00000
  Cs2 Cs 0.50002 0.27796 0.75319 1.00000
  Cs3 Cs 0.00002 0.72205 0.74682 1.00000
  Cs4 Cs 0.00002 0.72205 0.25318 1.00000
  Ti1 Ti 0.49998 0.83881 0.50000 1.00000
  Ti2 Ti 0.99998 0.16120 0.00000 1.00000
  Tl1 Tl 0.00002 0.19570 0.50000 1.00000
  Tl2 Tl 0.50001 0.80428 0.00000 1.00000
  O1 O 0.23096 0.01576 0.00000 1.00000
  O2 O 0.73097 0.98426 0.50000 1.00000
  O3 O 0.26898 0.98422 0.50000 1.00000
  O4 O 0.76900 0.01579 0.00000 1.00000
  O5 O 0.49998 0.69148 0.69540 1.00000
  O6 O 0.99998 0.30851 0.19543 1.00000
  O7 O 0.99998 0.30851 0.80457 1.00000
  O8 O 0.49998 0.69148 0.30460 1.00000
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