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Cs3Tl7Sb4

Alexandria ALEX

Alex-ID: agm005704012 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Tl7Sb4
Alex-ID
agm005704012
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
525.43
ų
Cell a
10.3436
Å
Cell b
10.3436
Å
Cell c
12.3286
Å
α angle
56.58
°
β angle
56.58
°
γ angle
28.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tl7Sb4
Cs
3.00 · 21.4%
Tl
7.00 · 50.0%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.2013
eV/atom
Corrected total energy
-38.4407
eV
Raw total energy
-38.4407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0816
eV
DOS at Fermi level
4.0588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Cs(TlSb)2 Tl5Sb CsTlSb

Computed at

2023-07-03 12:52:10.439827

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: agm005704012).

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 agm005704012
data_agm005704012
_cell_length_a     10.34360
_cell_length_b     10.34360
_cell_length_c     12.32857
_cell_angle_alpha  56.58226
_cell_angle_beta   56.58226
_cell_angle_gamma  28.96888
_cell_volume       525.43296
_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 0.69669 0.69669 0.80293 1.00000
  Cs2 Cs 0.30331 0.30331 0.19707 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.68273 0.68273 0.46411 1.00000
  Tl2 Tl 0.50041 0.50041 0.19609 1.00000
  Tl3 Tl 0.15833 0.15833 0.05641 1.00000
  Tl4 Tl 0.31727 0.31727 0.53589 1.00000
  Tl5 Tl 0.84167 0.84167 0.94359 1.00000
  Tl6 Tl 0.00000 0.00000 0.00000 1.00000
  Tl7 Tl 0.49959 0.49959 0.80391 1.00000
  Sb1 Sb 0.34773 0.34773 0.78793 1.00000
  Sb2 Sb 0.65227 0.65227 0.21207 1.00000
  Sb3 Sb 0.12207 0.12207 0.65615 1.00000
  Sb4 Sb 0.87793 0.87793 0.34385 1.00000
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