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La2Tb2In2O

Alexandria ALEX

Alex-ID: agm024474327 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Tb2In2O
Alex-ID
agm024474327
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.23
ų
Cell a
9.1725
Å
Cell b
9.1725
Å
Cell c
9.1725
Å
α angle
149.85
°
β angle
149.85
°
γ angle
43.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2In2O
La
2.00 · 28.6%
Tb
2.00 · 28.6%
In
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.2516
eV/atom
Corrected total energy
-38.3785
eV
Raw total energy
-37.6762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
3.3518
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

La4TbIn3 LaIn Tb3InO Tb2O3

Computed at

2025-05-07 19:14:06

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: agm024474327).

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 agm024474327
data_agm024474327
_cell_length_a     9.17247
_cell_length_b     9.17247
_cell_length_c     9.17247
_cell_angle_alpha  149.84500
_cell_angle_beta   149.84500
_cell_angle_gamma  43.16897
_cell_volume       194.22680
_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 0.16962 0.16962 0.00000 1.00000
  La2 La 0.83038 0.83038 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  In1 In 0.36800 0.36800 0.00000 1.00000
  In2 In 0.63200 0.63200 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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