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Ca(Tl2Bi)4

Alexandria ALEX

Alex-ID: agm097438995 · Space group: Cm (#8)

Basic Information

Formula
Ca(Tl2Bi)4
Alex-ID
agm097438995
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
408.15
ų
Cell a
4.9929
Å
Cell b
7.7624
Å
Cell c
12.9242
Å
α angle
123.11
°
β angle
101.27
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Tl2Bi)4
Ca
1.00 · 7.7%
Tl
8.00 · 61.5%
Bi
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.1069
eV/atom
Corrected total energy
-37.8458
eV
Raw total energy
-37.8458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
5.9857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1015_spg1

Decomposition

Ca11TlBi9 Tl5Bi Tl2Bi

Computed at

2025-06-20 19:59:50

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: agm097438995).

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 agm097438995
data_agm097438995
_cell_length_a     4.99294
_cell_length_b     7.76244
_cell_length_c     12.92416
_cell_angle_alpha  123.10753
_cell_angle_beta   101.27170
_cell_angle_gamma  89.86419
_cell_volume       408.15414
_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 0.34577 0.16193 0.15588 1.00000
  Tl1 Tl 0.50014 0.22406 0.46326 1.00000
  Tl2 Tl 0.19310 0.08523 0.84605 1.00000
  Tl3 Tl 0.42162 0.69484 0.30794 1.00000
  Tl4 Tl 0.11338 0.52589 0.68784 1.00000
  Tl5 Tl 0.80749 0.39004 0.07397 1.00000
  Tl6 Tl 0.65394 0.30995 0.76788 1.00000
  Tl7 Tl 0.88575 0.92890 0.23331 1.00000
  Tl8 Tl 0.57789 0.75992 0.61673 1.00000
  Bi1 Bi 0.73099 0.85186 0.92713 1.00000
  Bi2 Bi 0.04014 0.97878 0.53842 1.00000
  Bi3 Bi 0.27548 0.63664 0.00693 1.00000
  Bi4 Bi 0.95432 0.45196 0.37468 1.00000
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