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La3Ce(SmTe3)2

Alexandria ALEX

Alex-ID: agm028417366 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce(SmTe3)2
Alex-ID
agm028417366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.39
ų
Cell a
10.1112
Å
Cell b
10.1112
Å
Cell c
9.0573
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(SmTe3)2
La
3.00 · 25.0%
Ce
1.00 · 8.3%
Sm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.4891
eV/atom
Corrected total energy
-66.8821
eV
Raw total energy
-66.8821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
13.6707
Total magnetisation
1.1840
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La3CeTe4 SmTe

Computed at

2024-12-09 21:11:27

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: agm028417366).

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 agm028417366
data_agm028417366
_cell_length_a     10.11117
_cell_length_b     10.11117
_cell_length_c     9.05733
_cell_angle_alpha  76.98736
_cell_angle_beta   103.01264
_cell_angle_gamma  154.18069
_cell_volume       392.38930
_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 0.50000 1.00000
  La2 La 0.16413 0.83587 0.33087 1.00000
  La3 La 0.83587 0.16413 0.66913 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.83114 0.16886 0.16439 1.00000
  Sm2 Sm 0.16886 0.83114 0.83561 1.00000
  Te1 Te 0.33331 0.66669 0.92264 1.00000
  Te2 Te 0.66807 0.33193 0.59027 1.00000
  Te3 Te 0.66669 0.33331 0.07736 1.00000
  Te4 Te 0.00423 0.99577 0.75572 1.00000
  Te5 Te 0.99577 0.00423 0.24428 1.00000
  Te6 Te 0.33193 0.66807 0.40973 1.00000
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