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La2Tb6CeY3

Alexandria ALEX

Alex-ID: agm012786196 · Space group: P-31m (#162)

Basic Information

Formula
La2Tb6CeY3
Alex-ID
agm012786196
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
391.58
ų
Cell a
6.2591
Å
Cell b
6.2591
Å
Cell c
11.5415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb6CeY3
La
2.00 · 16.7%
Tb
6.00 · 50.0%
Ce
1.00 · 8.3%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-62.7766
eV
Raw total energy
-62.7766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5542
Total magnetisation
0.8823
μB

Additional Information

Prototype ID

AB2C3D6_215_spg12

Decomposition

La3Tb5 Tb5Y Ce LaY2

Computed at

2024-07-14 10:32:03.627625

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: agm012786196).

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 agm012786196
data_agm012786196
_cell_length_a     6.25914
_cell_length_b     6.25914
_cell_length_c     11.54151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.58176
_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 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.00000 1.00000
  Tb1 Tb 0.33023 0.00000 0.25095 1.00000
  Tb2 Tb 0.33023 0.33023 0.74905 1.00000
  Tb3 Tb 0.66977 0.00000 0.74905 1.00000
  Tb4 Tb 0.00000 0.33023 0.25095 1.00000
  Tb5 Tb 0.66977 0.66977 0.25095 1.00000
  Tb6 Tb 0.00000 0.66977 0.74905 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66667 0.33333 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
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