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La2Ce(YSb2)3

Alexandria ALEX

Alex-ID: agm034981553 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce(YSb2)3
Alex-ID
agm034981553
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.05
ų
Cell a
10.0441
Å
Cell b
10.0441
Å
Cell c
8.9668
Å
α angle
76.88
°
β angle
103.12
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce(YSb2)3
La
2.00 · 16.7%
Ce
1.00 · 8.3%
Y
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.1796
eV/atom
Corrected total energy
-74.0676
eV
Raw total energy
-74.0676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
6.8633
Total magnetisation
0.6328
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La5CeSb6 CeY5Sb6

Computed at

2025-01-03 20:45:20

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: agm034981553).

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 agm034981553
data_agm034981553
_cell_length_a     10.04412
_cell_length_b     10.04412
_cell_length_c     8.96678
_cell_angle_alpha  76.87780
_cell_angle_beta   103.12220
_cell_angle_gamma  154.11547
_cell_volume       384.05059
_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 0.83470 0.16530 0.17043 1.00000
  La2 La 0.16530 0.83470 0.82957 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.16919 0.83081 0.33526 1.00000
  Y3 Y 0.83081 0.16919 0.66474 1.00000
  Sb1 Sb 0.66521 0.33479 0.09051 1.00000
  Sb2 Sb 0.66565 0.33435 0.57327 1.00000
  Sb3 Sb 0.33479 0.66521 0.90949 1.00000
  Sb4 Sb 0.99562 0.00438 0.74448 1.00000
  Sb5 Sb 0.00438 0.99562 0.25552 1.00000
  Sb6 Sb 0.33435 0.66565 0.42673 1.00000
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