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SrTl5Os3

Alexandria ALEX

Alex-ID: agm072767982 · Space group: P6/mmm (#191)

Basic Information

Formula
SrTl5Os3
Alex-ID
agm072767982
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
232.65
ų
Cell a
5.4282
Å
Cell b
5.4282
Å
Cell c
9.1171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl5Os3
Sr
1.00 · 11.1%
Tl
5.00 · 55.6%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5684
eV/atom
Formation energy
0.4527
eV/atom
Corrected total energy
-43.1361
eV
Raw total energy
-43.1361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1304
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

SrTl5 Os

Computed at

2025-02-17 18:30:16

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: agm072767982).

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 agm072767982
data_agm072767982
_cell_length_a     5.42823
_cell_length_b     5.42823
_cell_length_c     9.11709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.64985
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.66667 0.33333 0.78293 1.00000
  Tl3 Tl 0.33333 0.66667 0.21707 1.00000
  Tl4 Tl 0.33333 0.66667 0.78293 1.00000
  Tl5 Tl 0.66667 0.33333 0.21707 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
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