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Sr8Tl2Cu

Alexandria ALEX

Alex-ID: agm005897091 · Space group: C2/m (#12)

Basic Information

Formula
Sr8Tl2Cu
Alex-ID
agm005897091
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
487.06
ų
Cell a
4.4328
Å
Cell b
10.7112
Å
Cell c
10.5902
Å
α angle
97.70
°
β angle
102.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Tl2Cu
Sr
8.00 · 72.7%
Tl
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.1290
eV/atom
Corrected total energy
-23.8274
eV
Raw total energy
-23.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8189
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C8_285_spg12

Decomposition

Sr8Tl3 Sr SrCu

Computed at

2023-10-13 18:46:55.054681

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: agm005897091).

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 agm005897091
data_agm005897091
_cell_length_a     4.43284
_cell_length_b     10.71119
_cell_length_c     10.59017
_cell_angle_alpha  97.69596
_cell_angle_beta   102.08076
_cell_angle_gamma  90.00000
_cell_volume       487.06304
_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 0.59708 0.56296 0.19416 1.00000
  Sr2 Sr 0.34405 0.00189 0.68810 1.00000
  Sr3 Sr 0.20808 0.33762 0.41615 1.00000
  Sr4 Sr 0.99301 0.79986 0.98602 1.00000
  Sr5 Sr 0.79192 0.66238 0.58385 1.00000
  Sr6 Sr 0.65595 0.99811 0.31190 1.00000
  Sr7 Sr 0.40292 0.43704 0.80584 1.00000
  Sr8 Sr 0.00699 0.20014 0.01398 1.00000
  Tl1 Tl 0.18638 0.76429 0.37276 1.00000
  Tl2 Tl 0.81362 0.23571 0.62724 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
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