Navigation

HEAS Data Platform · Materials Science Database

La3Tb5Dy4

Alexandria ALEX

Alex-ID: agm026535243 · Space group: P-1 (#2)

Basic Information

Formula
La3Tb5Dy4
Alex-ID
agm026535243
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
396.18
ų
Cell a
6.2866
Å
Cell b
7.2546
Å
Cell c
8.9371
Å
α angle
90.02
°
β angle
103.59
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb5Dy4
La
3.00 · 25.0%
Tb
5.00 · 41.7%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-56.3515
eV
Raw total energy
-56.3515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.2326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_155_spg2

Decomposition

Tb5Dy La3Tb5 LaDy4

Computed at

2024-12-19 05:51:47

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: agm026535243).

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 agm026535243
data_agm026535243
_cell_length_a     6.28655
_cell_length_b     7.25465
_cell_length_c     8.93711
_cell_angle_alpha  90.01616
_cell_angle_beta   103.59299
_cell_angle_gamma  89.99323
_cell_volume       396.17535
_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 0.49986 0.24967 0.50025 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.50014 0.75033 0.49975 1.00000
  Tb1 Tb 0.21996 0.50005 0.16305 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.72046 0.25094 0.16273 1.00000
  Tb4 Tb 0.27954 0.74906 0.83727 1.00000
  Tb5 Tb 0.78004 0.49995 0.83695 1.00000
  Dy1 Dy 0.22150 0.00001 0.16229 1.00000
  Dy2 Dy 0.72080 0.74921 0.16281 1.00000
  Dy3 Dy 0.27920 0.25079 0.83719 1.00000
  Dy4 Dy 0.77850 0.99999 0.83771 1.00000
Get direct link