Navigation

HEAS Data Platform · Materials Science Database

Li2Ce2TmTl5

Alexandria ALEX

Alex-ID: agm005142479 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Ce2TmTl5
Alex-ID
agm005142479
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
507.54
ų
Cell a
3.7639
Å
Cell b
11.6122
Å
Cell c
11.6122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce2TmTl5
Li
4.00 · 20.0%
Ce
4.00 · 20.0%
Tm
2.00 · 10.0%
Tl
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.2103
eV/atom
Corrected total energy
-68.2033
eV
Raw total energy
-68.2033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.1633
Total magnetisation
5.8256
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

CeTl LiCeTl2 LiTm2Tl3

Computed at

2022-07-14 21:25:34.556424

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: agm005142479).

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 agm005142479
data_agm005142479
_cell_length_a     3.76394
_cell_length_b     11.61221
_cell_length_c     11.61221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.54196
_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 0.00000 0.12258 0.62258 1.00000
  Li2 Li 0.00000 0.87742 0.37742 1.00000
  Li3 Li 0.00000 0.62258 0.87742 1.00000
  Li4 Li 0.00000 0.37742 0.12258 1.00000
  Ce1 Ce 0.00000 0.67516 0.17516 1.00000
  Ce2 Ce 0.00000 0.32484 0.82484 1.00000
  Ce3 Ce 0.00000 0.17516 0.32484 1.00000
  Ce4 Ce 0.00000 0.82484 0.67516 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.21068 0.06646 1.00000
  Tl2 Tl 0.50000 0.78932 0.93354 1.00000
  Tl3 Tl 0.50000 0.06646 0.78932 1.00000
  Tl4 Tl 0.50000 0.71068 0.43354 1.00000
  Tl5 Tl 0.50000 0.93354 0.21068 1.00000
  Tl6 Tl 0.50000 0.28932 0.56646 1.00000
  Tl7 Tl 0.50000 0.56646 0.71068 1.00000
  Tl8 Tl 0.50000 0.43354 0.28932 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
Get direct link