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Sr6TlAg2

Alexandria ALEX

Alex-ID: agm005644449 · Space group: Immm (#71)

Basic Information

Formula
Sr6TlAg2
Alex-ID
agm005644449
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
696.89
ų
Cell a
9.6935
Å
Cell b
9.6935
Å
Cell c
9.6935
Å
α angle
104.57
°
β angle
110.57
°
γ angle
113.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6TlAg2
Sr
12.00 · 66.7%
Tl
2.00 · 11.1%
Ag
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.2413
eV/atom
Corrected total energy
-40.7554
eV
Raw total energy
-40.7554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
15.7626
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sr5TlAg2 Sr

Computed at

2023-07-09 15:27:36.065253

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: agm005644449).

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 agm005644449
data_agm005644449
_cell_length_a     9.69350
_cell_length_b     9.69350
_cell_length_c     9.69350
_cell_angle_alpha  104.56609
_cell_angle_beta   110.56967
_cell_angle_gamma  113.40059
_cell_volume       696.88724
_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 0.54010 0.72032 0.81978 1.00000
  Sr2 Sr 0.45990 0.27968 0.18022 1.00000
  Sr3 Sr 0.09945 0.27968 0.81978 1.00000
  Sr4 Sr 0.90055 0.72032 0.18022 1.00000
  Sr5 Sr 0.80940 0.75609 0.56549 1.00000
  Sr6 Sr 0.19060 0.24391 0.43451 1.00000
  Sr7 Sr 0.19060 0.75609 0.94668 1.00000
  Sr8 Sr 0.80940 0.24391 0.05332 1.00000
  Sr9 Sr 0.69827 0.36659 0.66832 1.00000
  Sr10 Sr 0.30173 0.63341 0.33168 1.00000
  Sr11 Sr 0.30173 0.97004 0.66832 1.00000
  Sr12 Sr 0.69827 0.02996 0.33168 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.37763 0.87763 1.00000
  Ag2 Ag 0.50000 0.62237 0.12237 1.00000
  Ag3 Ag 0.65549 0.00000 0.65549 1.00000
  Ag4 Ag 0.34451 1.00000 0.34451 1.00000
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