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Ca2Tl3Pb

Alexandria ALEX

Alex-ID: agm005668355 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2Tl3Pb
Alex-ID
agm005668355
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
361.75
ų
Cell a
8.4065
Å
Cell b
8.4066
Å
Cell c
9.8935
Å
α angle
98.83
°
β angle
148.25
°
γ angle
79.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tl3Pb
Ca
4.00 · 33.3%
Tl
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-32.6766
eV
Raw total energy
-32.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.2988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1119_spg63

Decomposition

Ca2Tl5Pb CaTl3 Ca3TlPb2

Computed at

2023-08-07 07:00:36.875206

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: agm005668355).

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 agm005668355
data_agm005668355
_cell_length_a     8.40653
_cell_length_b     8.40657
_cell_length_c     9.89348
_cell_angle_alpha  98.83190
_cell_angle_beta   148.25495
_cell_angle_gamma  79.54231
_cell_volume       361.75231
_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 0.58332 0.98208 0.25004 1.00000
  Ca2 Ca 0.41668 0.01792 0.74996 1.00000
  Ca3 Ca 0.76797 0.66673 0.75005 1.00000
  Ca4 Ca 0.23203 0.33327 0.24995 1.00000
  Tl1 Tl 0.50893 0.58555 0.25048 1.00000
  Tl2 Tl 0.49107 0.41445 0.74952 1.00000
  Tl3 Tl 0.83507 0.25845 0.24952 1.00000
  Tl4 Tl 0.82179 0.07179 0.75000 1.00000
  Tl5 Tl 0.16493 0.74155 0.75048 1.00000
  Tl6 Tl 0.17821 0.92821 0.25000 1.00000
  Pb1 Pb 0.92745 0.67745 0.25000 1.00000
  Pb2 Pb 0.07255 0.32255 0.75000 1.00000
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