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La2Tb2Se5

Alexandria ALEX

Alex-ID: agm009797459 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Tb2Se5
Alex-ID
agm009797459
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.42
ų
Cell a
7.4812
Å
Cell b
7.4812
Å
Cell c
10.1175
Å
α angle
61.40
°
β angle
61.40
°
γ angle
32.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Se5
La
2.00 · 22.2%
Tb
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.9282
eV/atom
Corrected total energy
-53.9263
eV
Raw total energy
-53.9263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.7667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_507_spg2

Decomposition

Tb5Se6 La6TbSe8 La2Se3

Computed at

2024-04-06 15:02:17

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: agm009797459).

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 agm009797459
data_agm009797459
_cell_length_a     7.48117
_cell_length_b     7.48117
_cell_length_c     10.11747
_cell_angle_alpha  61.40051
_cell_angle_beta   61.40051
_cell_angle_gamma  32.45616
_cell_volume       263.42424
_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 0.59588 0.59588 0.11626 1.00000
  La2 La 0.40412 0.40412 0.88374 1.00000
  Tb1 Tb 0.80132 0.80132 0.30402 1.00000
  Tb2 Tb 0.19868 0.19868 0.69598 1.00000
  Se1 Se 0.61142 0.61142 0.59294 1.00000
  Se2 Se 0.38858 0.38858 0.40706 1.00000
  Se3 Se 0.79256 0.79256 0.79443 1.00000
  Se4 Se 0.20744 0.20744 0.20557 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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