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Sr2TlOsO5

Alexandria ALEX

Alex-ID: agm005177935 · Space group: Immm (#71)

Basic Information

Formula
Sr2TlOsO5
Alex-ID
agm005177935
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.74
ų
Cell a
3.8699
Å
Cell b
6.3730
Å
Cell c
6.8502
Å
α angle
117.72
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlOsO5
Sr
2.00 · 22.2%
Tl
1.00 · 11.1%
Os
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-2.1557
eV/atom
Corrected total energy
-61.1677
eV
Raw total energy
-57.6562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
3.7745
Total magnetisation
1.1051
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

SrOsO3 Tl2O Sr11(OsO6)4 Os

Computed at

2023-01-17 15:50:01.376779

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: agm005177935).

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 agm005177935
data_agm005177935
_cell_length_a     3.86989
_cell_length_b     6.37297
_cell_length_c     6.85019
_cell_angle_alpha  117.72105
_cell_angle_beta   106.40742
_cell_angle_gamma  90.00000
_cell_volume       141.73506
_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 0.22590 0.22590 0.45179 1.00000
  Sr2 Sr 0.77410 0.77410 0.54821 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62913 0.91544 0.25825 1.00000
  O2 O 0.37087 0.08456 0.74175 1.00000
  O3 O 0.37087 0.65719 0.74175 1.00000
  O4 O 0.62913 0.34281 0.25825 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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