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TlOsO3

Alexandria ALEX

Alex-ID: agm005756476 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TlOsO3
Alex-ID
agm005756476
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.15
ų
Cell a
4.6289
Å
Cell b
7.3175
Å
Cell c
6.4268
Å
α angle
112.54
°
β angle
111.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlOsO3
Tl
2.00 · 20.0%
Os
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-1.2139
eV/atom
Corrected total energy
-69.0806
eV
Raw total energy
-64.8669
eV

Electronic Structure

Indirect band gap
0.1671
eV
Direct band gap
0.1671
eV
DOS at Fermi level
0.4667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2080_spg12

Decomposition

Tl3Os3O10 Tl5OsO6 Os

Computed at

2023-07-05 08:01:01.259542

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: agm005756476).

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 agm005756476
data_agm005756476
_cell_length_a     4.62887
_cell_length_b     7.31750
_cell_length_c     6.42682
_cell_angle_alpha  112.53764
_cell_angle_beta   111.10763
_cell_angle_gamma  90.00000
_cell_volume       185.15002
_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 0.58838 0.83543 0.17675 1.00000
  Tl2 Tl 0.41162 0.16457 0.82325 1.00000
  Os1 Os 0.79327 0.49904 0.58654 1.00000
  Os2 Os 0.20673 0.50096 0.41346 1.00000
  O1 O 0.92458 0.73227 0.84917 1.00000
  O2 O 0.07542 0.26773 0.15083 1.00000
  O3 O 0.36112 0.49596 0.72224 1.00000
  O4 O 0.63888 0.50404 0.27776 1.00000
  O5 O 0.19971 0.74180 0.39943 1.00000
  O6 O 0.80029 0.25820 0.60057 1.00000
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