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Ca2Tl4Pb3

Alexandria ALEX

Alex-ID: agm005643224 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tl4Pb3
Alex-ID
agm005643224
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.31
ų
Cell a
4.8076
Å
Cell b
6.0283
Å
Cell c
10.6765
Å
α angle
73.89
°
β angle
76.99
°
γ angle
66.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tl4Pb3
Ca
2.00 · 22.2%
Tl
4.00 · 44.4%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-26.5976
eV
Raw total energy
-26.5976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
4.1060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_140_spg12

Decomposition

Ca2TlPb5 CaTl2Pb Tl

Computed at

2023-06-26 18:57:34.204565

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: agm005643224).

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 agm005643224
data_agm005643224
_cell_length_a     4.80756
_cell_length_b     6.02834
_cell_length_c     10.67648
_cell_angle_alpha  73.89465
_cell_angle_beta   76.98847
_cell_angle_gamma  66.50016
_cell_volume       270.30901
_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 0.33699 0.10686 0.21916 1.00000
  Ca2 Ca 0.66301 0.89314 0.78084 1.00000
  Tl1 Tl 0.67005 0.55337 0.10654 1.00000
  Tl2 Tl 0.99741 0.33850 0.66669 1.00000
  Tl3 Tl 0.00259 0.66150 0.33331 1.00000
  Tl4 Tl 0.32995 0.44663 0.89346 1.00000
  Pb1 Pb 0.33355 0.77765 0.55526 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.66645 0.22235 0.44474 1.00000
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