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Ca3(TlPb)4

Alexandria ALEX

Alex-ID: agm005709433 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(TlPb)4
Alex-ID
agm005709433
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.25
ų
Cell a
3.7429
Å
Cell b
4.9360
Å
Cell c
19.1132
Å
α angle
97.28
°
β angle
104.92
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(TlPb)4
Ca
3.00 · 27.3%
Tl
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.2358
eV/atom
Corrected total energy
-32.8988
eV
Raw total energy
-32.8988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
5.7729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_141_spg12

Decomposition

Ca3TlPb2 Ca2TlPb5 CaTl2Pb

Computed at

2023-06-29 21:49:29.770505

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: agm005709433).

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 agm005709433
data_agm005709433
_cell_length_a     3.74286
_cell_length_b     4.93597
_cell_length_c     19.11322
_cell_angle_alpha  97.27781
_cell_angle_beta   104.91502
_cell_angle_gamma  90.10353
_cell_volume       338.24630
_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 0.53180 0.63476 0.27148 1.00000
  Ca2 Ca 0.46814 0.36526 0.72851 1.00000
  Ca3 Ca 0.00006 0.00002 0.00002 1.00000
  Tl1 Tl 0.01094 0.08925 0.18069 1.00000
  Tl2 Tl 0.31049 0.27380 0.54770 1.00000
  Tl3 Tl 0.68938 0.72620 0.45224 1.00000
  Tl4 Tl 0.98905 0.91079 0.81934 1.00000
  Pb1 Pb 0.56047 0.54379 0.09032 1.00000
  Pb2 Pb 0.43965 0.45626 0.90973 1.00000
  Pb3 Pb 0.88839 0.82054 0.64037 1.00000
  Pb4 Pb 0.11150 0.17948 0.35959 1.00000
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