Navigation

HEAS Data Platform · Materials Science Database

LaTb9Si8

Alexandria ALEX

Alex-ID: agm008314697 · Space group: P2_1 (#4)

Basic Information

Formula
LaTb9Si8
Alex-ID
agm008314697
Elements
3
Sites
36
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
861.98
ų
Cell a
7.7656
Å
Cell b
7.5288
Å
Cell c
14.7438
Å
α angle
90.00
°
β angle
90.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb9Si8
La
2.00 · 5.6%
Tb
18.00 · 50.0%
Si
16.00 · 44.4%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.7471
eV/atom
Corrected total energy
-206.9008
eV
Raw total energy
-206.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
35.7809
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB8C9_3_spg4

Decomposition

La2Tb3Si4 Tb5Si3 TbSi

Computed at

2025-01-25 05:37:00

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: agm008314697).

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 agm008314697
data_agm008314697
_cell_length_a     7.76555
_cell_length_b     7.52878
_cell_length_c     14.74381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.41682
_cell_angle_gamma  90.00000
_cell_volume       861.97585
_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 0.07049 0.47188 0.15577 1.00000
  La2 La 0.92951 0.97188 0.84423 1.00000
  Tb1 Tb 0.07293 0.18647 0.62571 1.00000
  Tb2 Tb 0.92707 0.68647 0.37429 1.00000
  Tb3 Tb 0.43016 0.81533 0.12745 1.00000
  Tb4 Tb 0.56984 0.31533 0.87255 1.00000
  Tb5 Tb 0.42875 0.81389 0.87068 1.00000
  Tb6 Tb 0.57125 0.31389 0.12932 1.00000
  Tb7 Tb 0.06845 0.18358 0.37254 1.00000
  Tb8 Tb 0.93155 0.68358 0.62746 1.00000
  Tb9 Tb 0.73865 0.35504 0.50098 1.00000
  Tb10 Tb 0.26135 0.85504 0.49902 1.00000
  Tb11 Tb 0.76241 0.64588 0.99987 1.00000
  Tb12 Tb 0.23759 0.14588 0.00013 1.00000
  Tb13 Tb 0.43524 0.53305 0.64902 1.00000
  Tb14 Tb 0.56476 0.03305 0.35098 1.00000
  Tb15 Tb 0.43460 0.53510 0.35252 1.00000
  Tb16 Tb 0.56540 0.03510 0.64748 1.00000
  Tb17 Tb 0.06525 0.46581 0.85024 1.00000
  Tb18 Tb 0.93475 0.96581 0.14976 1.00000
  Si1 Si 0.14626 0.48202 0.50044 1.00000
  Si2 Si 0.85374 0.98202 0.49956 1.00000
  Si3 Si 0.35885 0.51967 0.99891 1.00000
  Si4 Si 0.64115 0.01967 0.00109 1.00000
  Si5 Si 0.77900 0.35396 0.70915 1.00000
  Si6 Si 0.22100 0.85396 0.29085 1.00000
  Si7 Si 0.71676 0.64446 0.21234 1.00000
  Si8 Si 0.28324 0.14446 0.78766 1.00000
  Si9 Si 0.72066 0.63549 0.78956 1.00000
  Si10 Si 0.27934 0.13549 0.21044 1.00000
  Si11 Si 0.77003 0.36040 0.29502 1.00000
  Si12 Si 0.22997 0.86040 0.70498 1.00000
  Si13 Si 0.37555 0.23944 0.49950 1.00000
  Si14 Si 0.62445 0.73944 0.50050 1.00000
  Si15 Si 0.12765 0.76105 0.99847 1.00000
  Si16 Si 0.87235 0.26105 0.00153 1.00000
Get direct link