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La2Ce2Tl7

Alexandria ALEX

Alex-ID: agm003324958 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Ce2Tl7
Alex-ID
agm003324958
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.12
ų
Cell a
8.2784
Å
Cell b
5.2082
Å
Cell c
8.2784
Å
α angle
80.13
°
β angle
89.29
°
γ angle
99.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce2Tl7
La
2.00 · 18.2%
Ce
2.00 · 18.2%
Tl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-40.0092
eV
Raw total energy
-40.0092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
20.0318
Total magnetisation
2.8751
μB

Additional Information

Prototype ID

A2B2C7_254_spg71

Decomposition

La3Tl5 LaTl3 CeTl

Computed at

2022-01-30 02:19:04.467544

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: agm003324958).

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 agm003324958
data_agm003324958
_cell_length_a     8.27842
_cell_length_b     5.20816
_cell_length_c     8.27842
_cell_angle_alpha  80.13278
_cell_angle_beta   89.28982
_cell_angle_gamma  99.86722
_cell_volume       346.12430
_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
  La1 La 0.77283 0.50000 0.77283 1.00000
  La2 La 0.22717 0.50000 0.22717 1.00000
  Ce1 Ce 0.75660 0.32346 0.24340 1.00000
  Ce2 Ce 0.24340 0.67654 0.75660 1.00000
  Tl1 Tl 0.03125 0.19687 0.60637 1.00000
  Tl2 Tl 0.60637 0.80313 0.03125 1.00000
  Tl3 Tl 0.96875 0.80313 0.39363 1.00000
  Tl4 Tl 0.39363 0.19687 0.96875 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.56954 0.77497 0.43046 1.00000
  Tl7 Tl 0.43046 0.22503 0.56954 1.00000
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