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Ca3Tl3Pb

Alexandria ALEX

Alex-ID: agm005992873 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Tl3Pb
Alex-ID
agm005992873
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.95
ų
Cell a
7.6159
Å
Cell b
7.6158
Å
Cell c
7.4997
Å
α angle
89.74
°
β angle
89.74
°
γ angle
89.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tl3Pb
Ca
6.00 · 42.9%
Tl
6.00 · 42.9%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.3362
eV/atom
Corrected total energy
-38.3337
eV
Raw total energy
-38.3337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
6.6757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

CaTl3 Ca6Tl5Pb Ca3TlPb2

Computed at

2023-08-04 19:31:52.352224

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: agm005992873).

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 agm005992873
data_agm005992873
_cell_length_a     7.61587
_cell_length_b     7.61584
_cell_length_c     7.49966
_cell_angle_alpha  89.73554
_cell_angle_beta   89.73558
_cell_angle_gamma  89.30281
_cell_volume       434.94819
_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 0.00371 0.00371 0.74922 1.00000
  Ca2 Ca 0.49212 0.00902 0.25362 1.00000
  Ca3 Ca 0.00902 0.49212 0.25362 1.00000
  Ca4 Ca 0.50788 0.99098 0.74638 1.00000
  Ca5 Ca 0.99098 0.50788 0.74638 1.00000
  Ca6 Ca 0.99629 0.99629 0.25078 1.00000
  Tl1 Tl 0.32921 0.32921 0.52581 1.00000
  Tl2 Tl 0.25387 0.74613 0.50000 1.00000
  Tl3 Tl 0.74613 0.25387 0.50000 1.00000
  Tl4 Tl 0.31163 0.68837 0.00000 1.00000
  Tl5 Tl 0.68837 0.31163 1.00000 1.00000
  Tl6 Tl 0.67079 0.67079 0.47419 1.00000
  Pb1 Pb 0.25997 0.25997 0.98870 1.00000
  Pb2 Pb 0.74003 0.74003 0.01130 1.00000
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