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Ca4Tl3Pb4

Alexandria ALEX

Alex-ID: agm005709096 · Space group: P-1 (#2)

Basic Information

Formula
Ca4Tl3Pb4
Alex-ID
agm005709096
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.15
ų
Cell a
3.7586
Å
Cell b
4.9355
Å
Cell c
19.2431
Å
α angle
82.95
°
β angle
75.71
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Tl3Pb4
Ca
4.00 · 36.4%
Tl
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.3005
eV/atom
Corrected total energy
-33.2460
eV
Raw total energy
-33.2459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_141_spg12

Decomposition

Ca3TlPb2 Ca2TlPb5 CaTl2Pb

Computed at

2023-07-02 03:48:36.533747

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: agm005709096).

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 agm005709096
data_agm005709096
_cell_length_a     3.75863
_cell_length_b     4.93550
_cell_length_c     19.24308
_cell_angle_alpha  82.95334
_cell_angle_beta   75.71173
_cell_angle_gamma  89.97688
_cell_volume       343.15236
_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 0.63763 0.55150 0.89753 1.00000
  Ca2 Ca 0.36234 0.44847 0.10247 1.00000
  Ca3 Ca 0.11972 0.82484 0.35394 1.00000
  Ca4 Ca 0.88025 0.17514 0.64606 1.00000
  Tl1 Tl 0.22132 0.63972 0.71715 1.00000
  Tl2 Tl 0.77866 0.36026 0.28285 1.00000
  Tl3 Tl 0.99999 0.99999 1.00000 1.00000
  Pb1 Pb 0.26571 0.09101 0.81728 1.00000
  Pb2 Pb 0.34163 0.26884 0.46253 1.00000
  Pb3 Pb 0.65834 0.73114 0.53748 1.00000
  Pb4 Pb 0.73426 0.90896 0.18272 1.00000
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