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Li3Tb3CdIn2

Alexandria ALEX

Alex-ID: agm078995938 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3Tb3CdIn2
Alex-ID
agm078995938
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
220.28
ų
Cell a
7.2485
Å
Cell b
7.2485
Å
Cell c
4.8412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tb3CdIn2
Li
3.00 · 33.3%
Tb
3.00 · 33.3%
Cd
1.00 · 11.1%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.2709
eV/atom
Corrected total energy
-28.5391
eV
Raw total energy
-28.5391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
10.1254
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tb4Cd3In Li2TbIn Tb2CdIn

Computed at

2025-03-16 06:42:49

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: agm078995938).

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 agm078995938
data_agm078995938
_cell_length_a     7.24850
_cell_length_b     7.24850
_cell_length_c     4.84115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.28022
_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 0.22975 0.00000 1.00000
  Li2 Li 0.22975 0.00000 0.00000 1.00000
  Li3 Li 0.77025 0.77025 0.00000 1.00000
  Tb1 Tb 0.00000 0.56791 0.50000 1.00000
  Tb2 Tb 0.56791 0.00000 0.50000 1.00000
  Tb3 Tb 0.43209 0.43209 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33333 0.66667 0.00000 1.00000
  In2 In 0.66667 0.33333 0.00000 1.00000
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