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La6CeY12

Alexandria ALEX

Alex-ID: agm006114595 · Space group: R-3m (#166)

Basic Information

Formula
La6CeY12
Alex-ID
agm006114595
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
667.66
ų
Cell a
8.8720
Å
Cell b
8.8720
Å
Cell c
8.8720
Å
α angle
99.26
°
β angle
99.26
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CeY12
La
6.00 · 31.6%
Ce
1.00 · 5.3%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
0.2104
eV/atom
Corrected total energy
-109.0569
eV
Raw total energy
-109.0569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.7174
Total magnetisation
0.1925
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Ce LaY2

Computed at

2023-08-30 03:41:57.021014

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: agm006114595).

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 agm006114595
data_agm006114595
_cell_length_a     8.87201
_cell_length_b     8.87202
_cell_length_c     8.87202
_cell_angle_alpha  99.25535
_cell_angle_beta   99.25536
_cell_angle_gamma  99.25536
_cell_volume       667.66385
_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 0.90362 0.34115 0.90362 1.00000
  La2 La 0.90362 0.90362 0.34115 1.00000
  La3 La 0.34115 0.90362 0.90362 1.00000
  La4 La 0.09638 0.09638 0.65885 1.00000
  La5 La 0.09638 0.65885 0.09638 1.00000
  La6 La 0.65885 0.09638 0.09638 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.75426 0.24574 0.50000 1.00000
  Y2 Y 0.35081 0.07836 0.35081 1.00000
  Y3 Y 0.35081 0.35081 0.07836 1.00000
  Y4 Y 0.92164 0.64919 0.64919 1.00000
  Y5 Y 0.64919 0.64919 0.92164 1.00000
  Y6 Y 0.64919 0.92164 0.64919 1.00000
  Y7 Y 0.50000 0.75426 0.24574 1.00000
  Y8 Y 0.24574 0.50000 0.75426 1.00000
  Y9 Y 0.24574 0.75426 0.50000 1.00000
  Y10 Y 0.50000 0.24574 0.75426 1.00000
  Y11 Y 0.75426 0.50000 0.24574 1.00000
  Y12 Y 0.07836 0.35081 0.35081 1.00000
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