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Li4TbAs2

Alexandria ALEX

Alex-ID: agm002284635 · Space group: R-3m (#166)

Basic Information

Formula
Li4TbAs2
Alex-ID
agm002284635
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.12
ų
Cell a
4.2431
Å
Cell b
4.2431
Å
Cell c
8.0852
Å
α angle
74.78
°
β angle
74.78
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TbAs2
As
2.00 · 28.6%
Tb
1.00 · 14.3%
Li
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.8423
eV/atom
Corrected total energy
-27.4829
eV
Raw total energy
-27.4829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Li3TbAs2 Li

Computed at

2018-12-26 18:30:57

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: agm002284635).

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 agm002284635
data_agm002284635
_cell_length_a     4.24313
_cell_length_b     4.24313
_cell_length_c     8.08517
_cell_angle_alpha  74.78143
_cell_angle_beta   74.78142
_cell_angle_gamma  59.98942
_cell_volume       120.12156
_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
  As1 As 0.74508 0.74508 0.76507 1.00000
  As2 As 0.25492 0.25492 0.23493 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.42831 0.42831 0.71535 1.00000
  Li2 Li 0.14015 0.14015 0.57979 1.00000
  Li3 Li 0.57169 0.57169 0.28465 1.00000
  Li4 Li 0.85985 0.85985 0.42021 1.00000
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