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LaTb8Dy5

Alexandria ALEX

Alex-ID: agm006111768 · Space group: I-4 (#82)

Basic Information

Formula
LaTb8Dy5
Alex-ID
agm006111768
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
464.61
ų
Cell a
8.4649
Å
Cell b
8.4649
Å
Cell c
8.4649
Å
α angle
111.86
°
β angle
104.79
°
γ angle
111.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb8Dy5
La
1.00 · 7.1%
Tb
8.00 · 57.1%
Dy
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
0.2410
eV/atom
Corrected total energy
-61.6305
eV
Raw total energy
-61.6305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.6133
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

Tb5Dy La3Tb5 LaDy4

Computed at

2023-08-11 04:12:30.585018

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: agm006111768).

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 agm006111768
data_agm006111768
_cell_length_a     8.46495
_cell_length_b     8.46486
_cell_length_c     8.46495
_cell_angle_alpha  111.86138
_cell_angle_beta   104.79075
_cell_angle_gamma  111.86099
_cell_volume       464.60953
_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 0.25000 0.50000 0.75000 1.00000
  Tb1 Tb 0.16673 0.74077 0.07887 1.00000
  Tb2 Tb 0.92113 0.08786 0.66191 1.00000
  Tb3 Tb 0.71576 0.24985 0.32187 1.00000
  Tb4 Tb 0.67813 0.39389 0.92798 1.00000
  Tb5 Tb 0.53409 0.60611 0.28424 1.00000
  Tb6 Tb 0.57405 0.91214 0.83327 1.00000
  Tb7 Tb 0.33809 0.25923 0.42595 1.00000
  Tb8 Tb 0.07202 0.75015 0.46591 1.00000
  Dy1 Dy 0.04159 0.32266 0.13758 1.00000
  Dy2 Dy 0.86243 0.90402 0.18508 1.00000
  Dy3 Dy 0.81492 0.67734 0.71893 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.28107 0.09598 0.95841 1.00000
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