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La4CeSm3Te8

Alexandria ALEX

Alex-ID: agm077649063 · Space group: R-3m (#166)

Basic Information

Formula
La4CeSm3Te8
Alex-ID
agm077649063
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
522.57
ų
Cell a
9.0354
Å
Cell b
9.0354
Å
Cell c
9.0354
Å
α angle
60.08
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CeSm3Te8
La
4.00 · 25.0%
Ce
1.00 · 6.3%
Sm
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.4878
eV/atom
Corrected total energy
-88.7532
eV
Raw total energy
-88.7532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3416
Total magnetisation
1.2667
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

La3CeTe4 La4SmTe5 SmTe

Computed at

2025-01-10 09:21:52

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: agm077649063).

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 agm077649063
data_agm077649063
_cell_length_a     9.03545
_cell_length_b     9.03545
_cell_length_c     9.03545
_cell_angle_alpha  60.08262
_cell_angle_beta   60.08262
_cell_angle_gamma  60.08262
_cell_volume       522.57240
_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 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.75201 0.24179 0.75201 1.00000
  Te2 Te 0.24799 0.75821 0.24799 1.00000
  Te3 Te 0.24179 0.75201 0.75201 1.00000
  Te4 Te 0.75821 0.24799 0.24799 1.00000
  Te5 Te 0.75201 0.75201 0.24179 1.00000
  Te6 Te 0.24799 0.24799 0.75821 1.00000
  Te7 Te 0.24696 0.24696 0.24696 1.00000
  Te8 Te 0.75304 0.75304 0.75304 1.00000
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