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Li5TbCd4

Alexandria ALEX

Alex-ID: agm006114426 · Space group: P4/mmm (#123)

Basic Information

Formula
Li5TbCd4
Alex-ID
agm006114426
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
198.23
ų
Cell a
3.4349
Å
Cell b
3.4349
Å
Cell c
16.8009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5TbCd4
Li
5.00 · 50.0%
Tb
1.00 · 10.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.1618
eV/atom
Corrected total energy
-19.5137
eV
Raw total energy
-19.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.4921
Total magnetisation
0.1575
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

Li5Cd4 TbCd Li2Cd

Computed at

2023-10-11 08:14:52

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: agm006114426).

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 agm006114426
data_agm006114426
_cell_length_a     3.43490
_cell_length_b     3.43490
_cell_length_c     16.80086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.22525
_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 0.50000 0.50000 0.13107 1.00000
  Li2 Li 0.50000 0.50000 0.31118 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.68882 1.00000
  Li5 Li 0.50000 0.50000 0.86893 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.21272 1.00000
  Cd2 Cd 0.00000 0.00000 0.40443 1.00000
  Cd3 Cd 0.00000 0.00000 0.59557 1.00000
  Cd4 Cd 0.00000 0.00000 0.78728 1.00000
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