Navigation

HEAS Data Platform · Materials Science Database

CsTl11Ga

Alexandria ALEX

Alex-ID: agm005700295 · Space group: C2/m (#12)

Basic Information

Formula
CsTl11Ga
Alex-ID
agm005700295
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.85
ų
Cell a
6.4640
Å
Cell b
8.6080
Å
Cell c
8.6565
Å
α angle
82.93
°
β angle
68.08
°
γ angle
70.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl11Ga
Cs
1.00 · 7.7%
Tl
11.00 · 84.6%
Ga
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-29.9771
eV
Raw total energy
-29.9771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

CsTl4Ga Tl

Computed at

2023-07-01 11:02:42.117811

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: agm005700295).

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 agm005700295
data_agm005700295
_cell_length_a     6.46401
_cell_length_b     8.60799
_cell_length_c     8.65647
_cell_angle_alpha  82.92857
_cell_angle_beta   68.07681
_cell_angle_gamma  70.74801
_cell_volume       421.84507
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.29378 0.22443 0.21210 1.00000
  Tl2 Tl 0.70622 0.77557 0.78790 1.00000
  Tl3 Tl 0.49412 0.77557 0.21210 1.00000
  Tl4 Tl 0.50588 0.22443 0.78790 1.00000
  Tl5 Tl 0.36213 0.63687 0.64631 1.00000
  Tl6 Tl 0.63787 0.36313 0.35369 1.00000
  Tl7 Tl 0.99156 0.36313 0.64631 1.00000
  Tl8 Tl 0.00844 0.63687 0.35369 1.00000
  Tl9 Tl 0.00000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Tl11 Tl 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Get direct link