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Sr5Tl2Bi5

Alexandria ALEX

Alex-ID: agm005667272 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Tl2Bi5
Alex-ID
agm005667272
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.47
ų
Cell a
4.9506
Å
Cell b
9.6555
Å
Cell c
9.9660
Å
α angle
96.83
°
β angle
75.62
°
γ angle
75.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Tl2Bi5
Sr
5.00 · 41.7%
Tl
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.6133
eV/atom
Corrected total energy
-39.9444
eV
Raw total energy
-39.9444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Sr11TlBi9 Tl5Bi SrTlBi2

Computed at

2023-06-19 08:00:52.504064

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: agm005667272).

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 agm005667272
data_agm005667272
_cell_length_a     4.95058
_cell_length_b     9.65553
_cell_length_c     9.96601
_cell_angle_alpha  96.82656
_cell_angle_beta   75.61874
_cell_angle_gamma  75.14582
_cell_volume       437.47251
_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 0.50000 0.50000 1.00000
  Sr2 Sr 0.69586 0.70277 0.90550 1.00000
  Sr3 Sr 0.36509 0.95546 0.31436 1.00000
  Sr4 Sr 0.63491 0.04454 0.68564 1.00000
  Sr5 Sr 0.30414 0.29723 0.09450 1.00000
  Tl1 Tl 0.43100 0.43152 0.70648 1.00000
  Tl2 Tl 0.56900 0.56848 0.29352 1.00000
  Bi1 Bi 0.71189 0.21750 0.35872 1.00000
  Bi2 Bi 0.92841 0.29886 0.84433 1.00000
  Bi3 Bi 0.07159 0.70114 0.15567 1.00000
  Bi4 Bi 0.28811 0.78250 0.64128 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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