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La9Tl3O2

Alexandria ALEX

Alex-ID: agm005609162 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
La9Tl3O2
Alex-ID
agm005609162
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
403.94
ų
Cell a
7.2478
Å
Cell b
7.2478
Å
Cell c
8.8793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La9Tl3O2
La
9.00 · 64.3%
Tl
3.00 · 21.4%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.1083
eV/atom
Corrected total energy
-76.8789
eV
Raw total energy
-75.4744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

La3Tl La3TlO

Computed at

2023-06-14 09:00:45.827226

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: agm005609162).

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 agm005609162
data_agm005609162
_cell_length_a     7.24777
_cell_length_b     7.24777
_cell_length_c     8.87927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       403.94021
_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
  La1 La 0.16940 0.83060 0.66970 1.00000
  La2 La 0.16940 0.33879 0.66970 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.83060 0.66121 0.33030 1.00000
  La5 La 0.33879 0.16940 0.33030 1.00000
  La6 La 0.66121 0.83060 0.66970 1.00000
  La7 La 0.83060 0.16940 0.33030 1.00000
  La8 La 0.00000 0.50000 0.00000 1.00000
  La9 La 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.66645 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.33333 0.66667 0.33355 1.00000
  O1 O 0.66667 0.33333 0.15816 1.00000
  O2 O 0.33333 0.66667 0.84184 1.00000
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