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La4Tb3Dy8

Alexandria ALEX

Alex-ID: agm005706472 · Space group: R-3m (#166)

Basic Information

Formula
La4Tb3Dy8
Alex-ID
agm005706472
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
508.15
ų
Cell a
7.0062
Å
Cell b
7.0062
Å
Cell c
12.6196
Å
α angle
73.88
°
β angle
73.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb3Dy8
La
4.00 · 26.7%
Tb
3.00 · 20.0%
Dy
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
0.1119
eV/atom
Corrected total energy
-68.7585
eV
Raw total energy
-68.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

LaTb La3Tb5 LaDy4

Computed at

2023-06-29 18:36:08.844051

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: agm005706472).

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 agm005706472
data_agm005706472
_cell_length_a     7.00617
_cell_length_b     7.00617
_cell_length_c     12.61956
_cell_angle_alpha  73.88328
_cell_angle_beta   73.88327
_cell_angle_gamma  59.99998
_cell_volume       508.15250
_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
  La2 La 0.33657 0.33657 0.99027 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.66343 0.66343 0.00973 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.24464 0.24464 0.26608 1.00000
  Dy2 Dy 0.24636 0.74936 0.25492 1.00000
  Dy3 Dy 0.74936 0.74936 0.25492 1.00000
  Dy4 Dy 0.74936 0.24636 0.25492 1.00000
  Dy5 Dy 0.75536 0.75536 0.73392 1.00000
  Dy6 Dy 0.75364 0.25064 0.74508 1.00000
  Dy7 Dy 0.25064 0.25064 0.74508 1.00000
  Dy8 Dy 0.25064 0.75364 0.74508 1.00000
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