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La3Ce2YTe6

Alexandria ALEX

Alex-ID: agm025790798 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce2YTe6
Alex-ID
agm025790798
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.95
ų
Cell a
10.1174
Å
Cell b
10.1174
Å
Cell c
9.0684
Å
α angle
76.54
°
β angle
103.46
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce2YTe6
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Y
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.4731
eV/atom
Corrected total energy
-69.6402
eV
Raw total energy
-69.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.9211
Total magnetisation
2.2893
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La3CeTe4 LaCe3Te4 YTe

Computed at

2025-01-17 12:43:57

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: agm025790798).

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 agm025790798
data_agm025790798
_cell_length_a     10.11741
_cell_length_b     10.11741
_cell_length_c     9.06839
_cell_angle_alpha  76.54349
_cell_angle_beta   103.45651
_cell_angle_gamma  154.29733
_cell_volume       390.95051
_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
  La2 La 0.83190 0.16810 0.66602 1.00000
  La3 La 0.16810 0.83190 0.33398 1.00000
  Ce1 Ce 0.83266 0.16734 0.16459 1.00000
  Ce2 Ce 0.16734 0.83266 0.83541 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.33794 0.66206 0.41467 1.00000
  Te2 Te 0.66753 0.33247 0.08086 1.00000
  Te3 Te 0.66206 0.33794 0.58533 1.00000
  Te4 Te 0.00071 0.99929 0.73944 1.00000
  Te5 Te 0.99929 0.00071 0.26056 1.00000
  Te6 Te 0.33247 0.66753 0.91914 1.00000
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