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Cs(Sr2Tl)4

Alexandria ALEX

Alex-ID: agm097606773 · Space group: P1 (#1)

Basic Information

Formula
Cs(Sr2Tl)4
Alex-ID
agm097606773
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
596.12
ų
Cell a
4.3325
Å
Cell b
10.2159
Å
Cell c
13.6938
Å
α angle
79.59
°
β angle
89.98
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Sr2Tl)4
Cs
1.00 · 7.7%
Sr
8.00 · 61.5%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.2068
eV/atom
Corrected total energy
-26.5255
eV
Raw total energy
-26.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7566
Total magnetisation
0.0049
μB

Additional Information

Prototype ID

AB4C8_1297_spg1

Decomposition

Sr2Tl Cs

Computed at

2025-06-19 05:29:03

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: agm097606773).

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 agm097606773
data_agm097606773
_cell_length_a     4.33251
_cell_length_b     10.21587
_cell_length_c     13.69380
_cell_angle_alpha  79.59414
_cell_angle_beta   89.98335
_cell_angle_gamma  89.90233
_cell_volume       596.12238
_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
  Cs1 Cs 0.64129 0.13160 0.01969 1.00000
  Sr1 Sr 0.15417 0.18269 0.33287 1.00000
  Sr2 Sr 0.65509 0.50510 0.13318 1.00000
  Sr3 Sr 0.15526 0.73728 0.57295 1.00000
  Sr4 Sr 0.15511 0.10316 0.66959 1.00000
  Sr5 Sr 0.65387 0.82116 0.29341 1.00000
  Sr6 Sr 0.65448 0.40977 0.48902 1.00000
  Sr7 Sr 0.65710 0.43455 0.77622 1.00000
  Sr8 Sr 0.65494 0.79448 0.87336 1.00000
  Tl1 Tl 0.15309 0.78684 0.08774 1.00000
  Tl2 Tl 0.15591 0.53461 0.93393 1.00000
  Tl3 Tl 0.15457 0.55448 0.31934 1.00000
  Tl4 Tl 0.65510 0.00428 0.49870 1.00000
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