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La(TbI4)2

Alexandria ALEX

Alex-ID: agm003523922 · Space group: C2/m (#12)

Basic Information

Formula
La(TbI4)2
Alex-ID
agm003523922
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.97
ų
Cell a
7.4219
Å
Cell b
9.5231
Å
Cell c
9.5231
Å
α angle
73.28
°
β angle
87.92
°
γ angle
87.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TbI4)2
La
1.00 · 9.1%
Tb
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-1.2530
eV/atom
Corrected total energy
-40.3761
eV
Raw total energy
-40.3761
eV

Electronic Structure

Indirect band gap
0.2927
eV
Direct band gap
0.2967
eV
DOS at Fermi level
1.1547
Total magnetisation
1.1700
μB

Additional Information

Prototype ID

AB2C8_351_spg12

Decomposition

La2I5 TbI3 Tb

Computed at

2022-03-15 09:38:18.981006

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: agm003523922).

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 agm003523922
data_agm003523922
_cell_length_a     7.42187
_cell_length_b     9.52309
_cell_length_c     9.52309
_cell_angle_alpha  73.28168
_cell_angle_beta   87.91786
_cell_angle_gamma  87.91786
_cell_volume       643.97210
_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 0.00000 0.00000 1.00000
  Tb1 Tb 0.64790 0.81675 0.81675 1.00000
  Tb2 Tb 0.35210 0.18325 0.18325 1.00000
  I1 I 0.24027 0.28719 0.87608 1.00000
  I2 I 0.75973 0.12392 0.71281 1.00000
  I3 I 0.24656 0.81823 0.81823 1.00000
  I4 I 0.75344 0.18177 0.18177 1.00000
  I5 I 0.24027 0.87608 0.28719 1.00000
  I6 I 0.75973 0.71281 0.12392 1.00000
  I7 I 0.77148 0.63846 0.63846 1.00000
  I8 I 0.22852 0.36154 0.36154 1.00000
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