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Sr2Tl3Ru2

Alexandria ALEX

Alex-ID: agm002243727 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Tl3Ru2
Alex-ID
agm002243727
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.71
ų
Cell a
4.4217
Å
Cell b
5.9754
Å
Cell c
7.9446
Å
α angle
69.33
°
β angle
73.80
°
γ angle
68.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl3Ru2
Ru
2.00 · 28.6%
Tl
3.00 · 42.9%
Sr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3577
eV/atom
Formation energy
0.0926
eV/atom
Corrected total energy
-28.3815
eV
Raw total energy
-28.3815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

SrTl2 SrTl Ru

Computed at

2018-06-30 21:21:04

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: agm002243727).

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 agm002243727
data_agm002243727
_cell_length_a     4.42170
_cell_length_b     5.97544
_cell_length_c     7.94461
_cell_angle_alpha  69.33199
_cell_angle_beta   73.80113
_cell_angle_gamma  68.21879
_cell_volume       179.71282
_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
  Ru1 Ru 0.12017 0.95698 0.80314 1.00000
  Ru2 Ru 0.87983 0.04302 0.19686 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.36134 0.82834 0.44964 1.00000
  Tl3 Tl 0.63866 0.17166 0.55036 1.00000
  Sr1 Sr 0.14701 0.48297 0.22286 1.00000
  Sr2 Sr 0.85299 0.51703 0.77714 1.00000
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