Navigation

HEAS Data Platform · Materials Science Database

Li2Ce5Tl12

Alexandria ALEX

Alex-ID: agm003370889 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ce5Tl12
Alex-ID
agm003370889
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
549.45
ų
Cell a
7.3377
Å
Cell b
9.4084
Å
Cell c
8.6530
Å
α angle
92.52
°
β angle
90.00
°
γ angle
112.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce5Tl12
Li
2.00 · 10.5%
Ce
5.00 · 26.3%
Tl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.0833
eV/atom
Corrected total energy
-63.4750
eV
Raw total energy
-63.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
40.5756
Total magnetisation
5.9776
μB

Additional Information

Prototype ID

A2B5C12_48_spg12

Decomposition

LiCeTl2 CeTl3 CeTl

Computed at

2022-02-07 11:00:25.830649

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: agm003370889).

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 agm003370889
data_agm003370889
_cell_length_a     7.33767
_cell_length_b     9.40843
_cell_length_c     8.65297
_cell_angle_alpha  92.51640
_cell_angle_beta   90.00000
_cell_angle_gamma  112.95150
_cell_volume       549.44964
_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 0.67672 0.00000 0.00000 1.00000
  Li2 Li 0.32328 1.00000 1.00000 1.00000
  Ce1 Ce 0.21853 0.43706 0.74704 1.00000
  Ce2 Ce 0.33776 0.67553 0.26011 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.66224 0.32447 0.73989 1.00000
  Ce5 Ce 0.78147 0.56294 0.25296 1.00000
  Tl1 Tl 0.95724 0.91448 0.14890 1.00000
  Tl2 Tl 0.06650 0.67434 0.93212 1.00000
  Tl3 Tl 0.60784 0.67434 0.93212 1.00000
  Tl4 Tl 0.05482 0.67488 0.57148 1.00000
  Tl5 Tl 0.62006 0.67488 0.57148 1.00000
  Tl6 Tl 0.46944 0.93889 0.68160 1.00000
  Tl7 Tl 0.53056 0.06111 0.31840 1.00000
  Tl8 Tl 0.94518 0.32512 0.42852 1.00000
  Tl9 Tl 0.37994 0.32512 0.42852 1.00000
  Tl10 Tl 0.93350 0.32566 0.06788 1.00000
  Tl11 Tl 0.39216 0.32566 0.06788 1.00000
  Tl12 Tl 0.04276 0.08552 0.85110 1.00000
Get direct link