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Ca6Tl

Alexandria ALEX

Alex-ID: agm025192040 · Space group: C2/m (#12)

Basic Information

Formula
Ca6Tl
Alex-ID
agm025192040
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.69
ų
Cell a
6.9191
Å
Cell b
6.9191
Å
Cell c
7.3328
Å
α angle
91.69
°
β angle
88.31
°
γ angle
130.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Tl
Ca
6.00 · 85.7%
Tl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.1049
eV/atom
Corrected total energy
-15.1129
eV
Raw total energy
-15.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_0_spg2

Decomposition

Ca8Tl3 Ca

Computed at

2025-06-09 11:29:36

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: agm025192040).

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 agm025192040
data_agm025192040
_cell_length_a     6.91911
_cell_length_b     6.91911
_cell_length_c     7.33281
_cell_angle_alpha  91.68588
_cell_angle_beta   88.31412
_cell_angle_gamma  130.52906
_cell_volume       266.68580
_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
  Ca1 Ca 0.13885 0.86115 0.88934 1.00000
  Ca2 Ca 0.86115 0.13885 0.11066 1.00000
  Ca3 Ca 0.75333 0.24667 0.64252 1.00000
  Ca4 Ca 0.24667 0.75333 0.35748 1.00000
  Ca5 Ca 0.55324 0.44676 0.24970 1.00000
  Ca6 Ca 0.44676 0.55324 0.75030 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
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