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LiCe3Te4

Alexandria ALEX

Alex-ID: agm006019285 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
LiCe3Te4
Alex-ID
agm006019285
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
251.50
ų
Cell a
4.4307
Å
Cell b
6.3279
Å
Cell c
8.9702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe3Te4
Te
4.00 · 50.0%
Ce
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.2968
eV/atom
Corrected total energy
-42.6566
eV
Raw total energy
-42.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
21.6938
Total magnetisation
3.3338
μB

Additional Information

Prototype ID

AB3C4_87_spg47

Decomposition

CeTe Li2Te Ce3Te4

Computed at

2023-09-29 04:30:18.487182

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: agm006019285).

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 agm006019285
data_agm006019285
_cell_length_a     4.43073
_cell_length_b     6.32786
_cell_length_c     8.97021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.49834
_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
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.76113 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.50000 0.00000 0.23887 1.00000
  Ce1 Ce 0.50000 0.50000 0.25173 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.74827 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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