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Li2Ce2YTl2

Alexandria ALEX

Alex-ID: agm004547740 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ce2YTl2
Alex-ID
agm004547740
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.06
ų
Cell a
4.6414
Å
Cell b
4.6414
Å
Cell c
9.4497
Å
α angle
75.78
°
β angle
75.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce2YTl2
Li
2.00 · 28.6%
Ce
2.00 · 28.6%
Y
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.1863
eV/atom
Corrected total energy
-28.1948
eV
Raw total energy
-28.1948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
9.4548
Total magnetisation
1.3261
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Li8Tl3 Ce2Tl LiYTl Ce

Computed at

2022-06-22 06:51:12.279148

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: agm004547740).

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 agm004547740
data_agm004547740
_cell_length_a     4.64145
_cell_length_b     4.64145
_cell_length_c     9.44971
_cell_angle_alpha  75.78348
_cell_angle_beta   75.78348
_cell_angle_gamma  60.00000
_cell_volume       169.06417
_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
  Li1 Li 0.58985 0.58985 0.23046 1.00000
  Li2 Li 0.41015 0.41015 0.76954 1.00000
  Ce1 Ce 0.14382 0.14382 0.56855 1.00000
  Ce2 Ce 0.85618 0.85618 0.43145 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.73391 0.73391 0.79828 1.00000
  Tl2 Tl 0.26609 0.26609 0.20172 1.00000
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