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Ce4Tl2Pb3

Alexandria ALEX

Alex-ID: agm003335993 · Space group: Cmce (#64)

Basic Information

Formula
Ce4Tl2Pb3
Alex-ID
agm003335993
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
573.86
ų
Cell a
6.7473
Å
Cell b
10.8791
Å
Cell c
8.5147
Å
α angle
90.00
°
β angle
113.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Tl2Pb3
Ce
8.00 · 44.4%
Tl
4.00 · 22.2%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-81.4845
eV
Raw total energy
-81.4844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
54.5778
Total magnetisation
8.8050
μB

Additional Information

Prototype ID

A2B3C4_374_spg64

Decomposition

Ce2TlPb3 Ce5Pb4 CeTl3

Computed at

2022-02-01 22:39:37.124295

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: agm003335993).

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 agm003335993
data_agm003335993
_cell_length_a     6.74728
_cell_length_b     10.87907
_cell_length_c     8.51470
_cell_angle_alpha  90.00000
_cell_angle_beta   113.34169
_cell_angle_gamma  90.00000
_cell_volume       573.86211
_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
  Ce1 Ce 0.70926 0.75000 0.91853 1.00000
  Ce2 Ce 0.79074 0.25000 0.08147 1.00000
  Ce3 Ce 0.29074 0.25000 0.08147 1.00000
  Ce4 Ce 0.20926 0.75000 0.91853 1.00000
  Ce5 Ce 0.20155 0.99835 0.40311 1.00000
  Ce6 Ce 0.79845 0.00165 0.59689 1.00000
  Ce7 Ce 0.29845 0.49835 0.59689 1.00000
  Ce8 Ce 0.70155 0.50165 0.40311 1.00000
  Tl1 Tl 0.09534 0.54889 0.19069 1.00000
  Tl2 Tl 0.90466 0.45111 0.80931 1.00000
  Tl3 Tl 0.40466 0.04889 0.80931 1.00000
  Tl4 Tl 0.59534 0.95111 0.19069 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.48891 0.75000 0.47782 1.00000
  Pb4 Pb 0.01109 0.25000 0.52218 1.00000
  Pb5 Pb 0.51109 0.25000 0.52218 1.00000
  Pb6 Pb 0.98891 0.75000 0.47782 1.00000
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