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Cs2TlBi2Pb

Alexandria ALEX

Alex-ID: agm004750992 · Space group: Ibam (#72)

Basic Information

Formula
Cs2TlBi2Pb
Alex-ID
agm004750992
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
557.06
ų
Cell a
8.0417
Å
Cell b
8.0287
Å
Cell c
10.3308
Å
α angle
112.87
°
β angle
112.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlBi2Pb
Cs
4.00 · 33.3%
Tl
2.00 · 16.7%
Bi
4.00 · 33.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.2894
eV/atom
Corrected total energy
-34.5713
eV
Raw total energy
-34.5713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.8489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_274_spg72

Decomposition

CsTlBi CsBiPb

Computed at

2022-07-13 16:28:49.037003

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: agm004750992).

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 agm004750992
data_agm004750992
_cell_length_a     8.04170
_cell_length_b     8.02870
_cell_length_c     10.33078
_cell_angle_alpha  112.86625
_cell_angle_beta   112.90540
_cell_angle_gamma  90.00000
_cell_volume       557.06355
_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
  Cs1 Cs 0.40638 0.16596 0.33192 1.00000
  Cs2 Cs 0.59362 0.83404 0.66808 1.00000
  Cs3 Cs 0.07446 0.33404 0.66808 1.00000
  Cs4 Cs 0.92554 0.66596 0.33192 1.00000
  Tl1 Tl 0.00000 0.75000 0.00000 1.00000
  Tl2 Tl 0.00000 0.25000 0.00000 1.00000
  Bi1 Bi 0.83910 0.09413 0.18826 1.00000
  Bi2 Bi 0.34915 0.59413 0.18826 1.00000
  Bi3 Bi 0.65085 0.40587 0.81174 1.00000
  Bi4 Bi 0.16090 0.90587 0.81174 1.00000
  Pb1 Pb 0.50000 0.75000 0.00000 1.00000
  Pb2 Pb 0.50000 0.25000 0.00000 1.00000
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