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La3(TbDy)4

Alexandria ALEX

Alex-ID: agm005697826 · Space group: Immm (#71)

Basic Information

Formula
La3(TbDy)4
Alex-ID
agm005697826
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.87
ų
Cell a
3.6264
Å
Cell b
12.0700
Å
Cell c
12.0700
Å
α angle
46.15
°
β angle
81.36
°
γ angle
81.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(TbDy)4
La
3.00 · 27.3%
Tb
4.00 · 36.4%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
0.1443
eV/atom
Corrected total energy
-50.1390
eV
Raw total energy
-50.1390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Tb5Dy La3Tb5 LaDy4

Computed at

2023-06-29 21:54:48.870152

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: agm005697826).

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 agm005697826
data_agm005697826
_cell_length_a     3.62639
_cell_length_b     12.06999
_cell_length_c     12.06999
_cell_angle_alpha  46.14789
_cell_angle_beta   81.36014
_cell_angle_gamma  81.36014
_cell_volume       375.86621
_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 0.89001 0.10999 0.10999 1.00000
  La2 La 0.10999 0.89001 0.89001 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.74252 0.75748 0.75748 1.00000
  Tb2 Tb 0.25748 0.24252 0.24252 1.00000
  Tb3 Tb 0.50000 0.81635 0.18365 1.00000
  Tb4 Tb 0.50000 0.18365 0.81635 1.00000
  Dy1 Dy 0.64704 0.17522 0.53071 1.00000
  Dy2 Dy 0.35296 0.46929 0.82478 1.00000
  Dy3 Dy 0.35296 0.82478 0.46929 1.00000
  Dy4 Dy 0.64704 0.53071 0.17522 1.00000
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