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LiTb4Y5

Alexandria ALEX

Alex-ID: agm006113725 · Space group: P4/mmm (#123)

Basic Information

Formula
LiTb4Y5
Alex-ID
agm006113725
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
308.94
ų
Cell a
3.5859
Å
Cell b
3.5859
Å
Cell c
24.0253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb4Y5
Li
1.00 · 10.0%
Tb
4.00 · 40.0%
Y
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
0.0381
eV/atom
Corrected total energy
-52.3777
eV
Raw total energy
-52.3777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
13.4989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Tb2Y7 Tb5Y Li

Computed at

2023-10-11 09:48:35

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: agm006113725).

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 agm006113725
data_agm006113725
_cell_length_a     3.58592
_cell_length_b     3.58592
_cell_length_c     24.02531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.93687
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.18547 1.00000
  Tb2 Tb 0.00000 0.00000 0.39507 1.00000
  Tb3 Tb 0.00000 0.00000 0.60493 1.00000
  Tb4 Tb 0.00000 0.00000 0.81453 1.00000
  Y1 Y 0.50000 0.50000 0.08241 1.00000
  Y2 Y 0.50000 0.50000 0.29038 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.70962 1.00000
  Y5 Y 0.50000 0.50000 0.91759 1.00000
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