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La2Ce(YBi2)3

Alexandria ALEX

Alex-ID: agm031635752 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce(YBi2)3
Alex-ID
agm031635752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.34
ų
Cell a
10.2185
Å
Cell b
10.2185
Å
Cell c
9.1413
Å
α angle
77.38
°
β angle
102.62
°
γ angle
154.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce(YBi2)3
La
2.00 · 16.7%
Ce
1.00 · 8.3%
Y
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.9329
eV/atom
Corrected total energy
-69.6585
eV
Raw total energy
-69.6585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
7.1014
Total magnetisation
0.7461
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

CeY5Bi6 La5CeBi6

Computed at

2024-12-06 10:49:16

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: agm031635752).

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 agm031635752
data_agm031635752
_cell_length_a     10.21848
_cell_length_b     10.21848
_cell_length_c     9.14126
_cell_angle_alpha  77.37952
_cell_angle_beta   102.62048
_cell_angle_gamma  154.02964
_cell_volume       407.34118
_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 0.83334 0.16666 0.16602 1.00000
  La2 La 0.16666 0.83334 0.83398 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83216 0.16784 0.66605 1.00000
  Y3 Y 0.16784 0.83216 0.33395 1.00000
  Bi1 Bi 0.33274 0.66726 0.42440 1.00000
  Bi2 Bi 0.66383 0.33617 0.09047 1.00000
  Bi3 Bi 0.66726 0.33274 0.57560 1.00000
  Bi4 Bi 0.99681 0.00319 0.75161 1.00000
  Bi5 Bi 0.00319 0.99681 0.24839 1.00000
  Bi6 Bi 0.33617 0.66383 0.90953 1.00000
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