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LaCe3(YTe3)2

Alexandria ALEX

Alex-ID: agm034231433 · Space group: C2/m (#12)

Basic Information

Formula
LaCe3(YTe3)2
Alex-ID
agm034231433
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.92
ų
Cell a
9.9913
Å
Cell b
9.9913
Å
Cell c
8.9820
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3(YTe3)2
La
1.00 · 8.3%
Ce
3.00 · 25.0%
Y
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.3908
eV/atom
Corrected total energy
-71.1950
eV
Raw total energy
-71.1950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
24.0312
Total magnetisation
3.5355
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

LaCe3Te4 YTe

Computed at

2025-01-17 02:16:52

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: agm034231433).

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 agm034231433
data_agm034231433
_cell_length_a     9.99128
_cell_length_b     9.99128
_cell_length_c     8.98195
_cell_angle_alpha  76.91182
_cell_angle_beta   103.08818
_cell_angle_gamma  154.32065
_cell_volume       377.91554
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16520 0.83480 0.33538 1.00000
  Ce3 Ce 0.83480 0.16520 0.66462 1.00000
  Y1 Y 0.83523 0.16477 0.16879 1.00000
  Y2 Y 0.16477 0.83523 0.83121 1.00000
  Te1 Te 0.32884 0.67116 0.92089 1.00000
  Te2 Te 0.66761 0.33239 0.59171 1.00000
  Te3 Te 0.67116 0.32884 0.07911 1.00000
  Te4 Te 0.00263 0.99737 0.74766 1.00000
  Te5 Te 0.99737 0.00263 0.25234 1.00000
  Te6 Te 0.33239 0.66761 0.40829 1.00000
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