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La2TbSb3

Alexandria ALEX

Alex-ID: agm033190094 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2TbSb3
Alex-ID
agm033190094
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.57
ų
Cell a
10.1743
Å
Cell b
10.1743
Å
Cell c
10.1743
Å
α angle
154.11
°
β angle
154.11
°
γ angle
36.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbSb3
La
2.00 · 33.3%
Tb
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.2162
eV/atom
Corrected total energy
-34.1514
eV
Raw total energy
-34.1514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

TbSb LaSb

Computed at

2025-04-15 08:50:33

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: agm033190094).

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 agm033190094
data_agm033190094
_cell_length_a     10.17431
_cell_length_b     10.17431
_cell_length_c     10.17431
_cell_angle_alpha  154.10649
_cell_angle_beta   154.10649
_cell_angle_gamma  36.94484
_cell_volume       200.57336
_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
  La1 La 0.66625 0.66625 0.00000 1.00000
  La2 La 0.33375 0.33375 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.83674 0.83674 0.00000 1.00000
  Sb3 Sb 0.16326 0.16326 0.00000 1.00000
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