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LaTb3(CeDy3)2

Alexandria ALEX

Alex-ID: agm004656367 · Space group: C2/m (#12)

Basic Information

Formula
LaTb3(CeDy3)2
Alex-ID
agm004656367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.97
ų
Cell a
6.1614
Å
Cell b
6.1614
Å
Cell c
11.7715
Å
α angle
95.01
°
β angle
95.01
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3(CeDy3)2
La
1.00 · 8.3%
Tb
3.00 · 25.0%
Ce
2.00 · 16.7%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-57.7143
eV
Raw total energy
-57.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
22.5978
Total magnetisation
1.8218
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

TbDy5 Tb5Dy Ce LaDy4

Computed at

2022-06-27 17:18:29.107774

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: agm004656367).

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 agm004656367
data_agm004656367
_cell_length_a     6.16135
_cell_length_b     6.16135
_cell_length_c     11.77146
_cell_angle_alpha  95.01202
_cell_angle_beta   95.01202
_cell_angle_gamma  120.01988
_cell_volume       380.96829
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.16650 0.83350 0.50000 1.00000
  Tb2 Tb 0.83350 0.16650 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33328 0.66672 0.00000 1.00000
  Ce2 Ce 0.66672 0.33328 0.00000 1.00000
  Dy1 Dy 0.91609 0.57940 0.74967 1.00000
  Dy2 Dy 0.74722 0.74722 0.25033 1.00000
  Dy3 Dy 0.08391 0.42060 0.25033 1.00000
  Dy4 Dy 0.57940 0.91609 0.74967 1.00000
  Dy5 Dy 0.25278 0.25278 0.74967 1.00000
  Dy6 Dy 0.42060 0.08391 0.25033 1.00000
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