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Li2Tb(SiPd)2

Alexandria ALEX

Alex-ID: agm023737403 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Tb(SiPd)2
Alex-ID
agm023737403
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.34
ų
Cell a
4.1229
Å
Cell b
4.1229
Å
Cell c
8.2436
Å
α angle
75.56
°
β angle
104.44
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tb(SiPd)2
Li
2.00 · 28.6%
Tb
1.00 · 14.3%
Si
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.6739
eV/atom
Corrected total energy
-34.4092
eV
Raw total energy
-34.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

TbSiPd Li2SiPd

Computed at

2025-06-24 16:42:50

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: agm023737403).

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 agm023737403
data_agm023737403
_cell_length_a     4.12292
_cell_length_b     4.12292
_cell_length_c     8.24364
_cell_angle_alpha  75.56494
_cell_angle_beta   104.43506
_cell_angle_gamma  119.89041
_cell_volume       116.34159
_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 0.85559 0.14441 0.56715 1.00000
  Li2 Li 0.14441 0.85559 0.43285 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25417 0.74583 0.76370 1.00000
  Si2 Si 0.74583 0.25417 0.23630 1.00000
  Pd1 Pd 0.43033 0.56967 0.29010 1.00000
  Pd2 Pd 0.56967 0.43033 0.70990 1.00000
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