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La(Tb2Dy3)2

Alexandria ALEX

Alex-ID: agm003663616 · Space group: I-42m (#121)

Basic Information

Formula
La(Tb2Dy3)2
Alex-ID
agm003663616
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
386.81
ų
Cell a
7.7418
Å
Cell b
7.7418
Å
Cell c
8.4627
Å
α angle
117.22
°
β angle
117.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Tb2Dy3)2
La
1.00 · 9.1%
Tb
4.00 · 36.4%
Dy
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4373
eV/atom
Formation energy
0.4324
eV/atom
Corrected total energy
-46.3232
eV
Raw total energy
-46.3232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2642
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb5Dy TbDy5 LaDy4

Computed at

2022-04-08 11:40:15.779417

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: agm003663616).

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 agm003663616
data_agm003663616
_cell_length_a     7.74184
_cell_length_b     7.74184
_cell_length_c     8.46275
_cell_angle_alpha  117.21993
_cell_angle_beta   117.21993
_cell_angle_gamma  90.00000
_cell_volume       386.80890
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.09144 0.75935 0.85079 1.00000
  Tb2 Tb 0.90856 0.90856 0.14921 1.00000
  Tb3 Tb 0.75935 0.09144 0.85079 1.00000
  Tb4 Tb 0.24065 0.24065 0.14921 1.00000
  Dy1 Dy 0.94017 0.43522 0.37539 1.00000
  Dy2 Dy 0.43522 0.94017 0.37539 1.00000
  Dy3 Dy 0.56478 0.56478 0.62461 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Dy5 Dy 0.05983 0.05983 0.62461 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
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