Navigation

HEAS Data Platform · Materials Science Database

La3TbSi4

Alexandria ALEX

Alex-ID: agm003550129 · Space group: Immm (#71)

Basic Information

Formula
La3TbSi4
Alex-ID
agm003550129
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.91
ų
Cell a
4.2805
Å
Cell b
6.3627
Å
Cell c
9.0714
Å
α angle
110.53
°
β angle
103.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TbSi4
La
3.00 · 37.5%
Tb
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2135
eV/atom
Formation energy
-0.5601
eV/atom
Corrected total energy
-45.5878
eV
Raw total energy
-45.5878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.4926
Total magnetisation
0.6288
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

TbSi LaSi

Computed at

2022-03-23 02:34:01.928945

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: agm003550129).

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 agm003550129
data_agm003550129
_cell_length_a     4.28052
_cell_length_b     6.36271
_cell_length_c     9.07137
_cell_angle_alpha  110.52902
_cell_angle_beta   103.64677
_cell_angle_gamma  90.00000
_cell_volume       223.91196
_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 0.00000 0.50000 0.00000 1.00000
  La2 La 0.19551 0.19549 0.39102 1.00000
  La3 La 0.80449 0.80451 0.60898 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37186 0.55610 0.74372 1.00000
  Si2 Si 0.62814 0.44390 0.25628 1.00000
  Si3 Si 0.62813 0.81236 0.25626 1.00000
  Si4 Si 0.37187 0.18764 0.74374 1.00000
Get direct link