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SrTl2O2

Alexandria ALEX

Alex-ID: agm073685945 · Space group: R-3m (#166)

Basic Information

Formula
SrTl2O2
Alex-ID
agm073685945
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
331.02
ų
Cell a
3.6752
Å
Cell b
3.6752
Å
Cell c
28.9923
Å
α angle
79.23
°
β angle
100.77
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl2O2
Sr
3.00 · 20.0%
Tl
6.00 · 40.0%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7596
eV/atom
Corrected total energy
-75.4087
eV
Raw total energy
-71.1949
eV

Electronic Structure

Indirect band gap
1.5645
eV
Direct band gap
1.5650
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5936_spg166

Decomposition

SrTl2O2

Computed at

2024-12-28 21:11:00

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: agm073685945).

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 agm073685945
data_agm073685945
_cell_length_a     3.67525
_cell_length_b     3.67525
_cell_length_c     28.99226
_cell_angle_alpha  79.22665
_cell_angle_beta   100.77335
_cell_angle_gamma  120.04092
_cell_volume       331.01807
_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
  Sr1 Sr 0.32895 0.32895 0.00000 1.00000
  Sr2 Sr 0.67071 0.99803 0.66660 1.00000
  Sr3 Sr 0.99803 0.67071 0.33340 1.00000
  Tl1 Tl 0.56212 0.10751 0.22842 1.00000
  Tl2 Tl 0.89269 0.76517 0.89498 1.00000
  Tl3 Tl 0.23359 0.43413 0.56162 1.00000
  Tl4 Tl 0.43413 0.23359 0.43838 1.00000
  Tl5 Tl 0.10751 0.56212 0.77158 1.00000
  Tl6 Tl 0.76517 0.89269 0.10502 1.00000
  O1 O 0.71398 0.95460 0.38368 1.00000
  O2 O 0.04506 0.61280 0.05030 1.00000
  O3 O 0.38698 0.28211 0.71687 1.00000
  O4 O 0.28211 0.38698 0.28313 1.00000
  O5 O 0.95460 0.71398 0.61632 1.00000
  O6 O 0.61280 0.04506 0.94970 1.00000
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