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Li2TbCd2

Alexandria ALEX

Alex-ID: agm015083751 · Space group: R-3m (#166)

Basic Information

Formula
Li2TbCd2
Alex-ID
agm015083751
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
102.76
ų
Cell a
4.9407
Å
Cell b
4.9407
Å
Cell c
5.6228
Å
α angle
64.19
°
β angle
115.81
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TbCd2
Li
2.00 · 40.0%
Tb
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-11.4174
eV
Raw total energy
-11.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_315_spg71

Decomposition

TbCd Li2Cd

Computed at

2025-04-15 19:17:48

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: agm015083751).

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 agm015083751
data_agm015083751
_cell_length_a     4.94071
_cell_length_b     4.94071
_cell_length_c     5.62284
_cell_angle_alpha  64.19146
_cell_angle_beta   115.80854
_cell_angle_gamma  119.99494
_cell_volume       102.75985
_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 0.91622 0.08378 0.24982 1.00000
  Li2 Li 0.08378 0.91622 0.75018 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.71911 0.28089 0.65568 1.00000
  Cd2 Cd 0.28089 0.71911 0.34432 1.00000
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