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La2TbYSe4

Alexandria ALEX

Alex-ID: agm030260458 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
La2TbYSe4
Alex-ID
agm030260458
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
419.61
ų
Cell a
8.4032
Å
Cell b
8.4032
Å
Cell c
8.4032
Å
α angle
120.04
°
β angle
119.95
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbYSe4
La
4.00 · 25.0%
Tb
2.00 · 12.5%
Y
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.8849
eV/atom
Corrected total energy
-99.9830
eV
Raw total energy
-99.9830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
10.4379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

La3Tb2Se5 La2Tb3Se5 La2Y3Se5

Computed at

2025-02-06 13:04:47

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: agm030260458).

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 agm030260458
data_agm030260458
_cell_length_a     8.40317
_cell_length_b     8.40317
_cell_length_c     8.40317
_cell_angle_alpha  120.04094
_cell_angle_beta   119.95035
_cell_angle_gamma  90.00756
_cell_volume       419.60736
_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
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.25601 0.26734 0.51134 1.00000
  Se2 Se 0.25601 0.74467 0.98866 1.00000
  Se3 Se 0.74399 0.25533 0.01134 1.00000
  Se4 Se 0.74399 0.73266 0.48866 1.00000
  Se5 Se 0.73233 0.74433 0.98801 1.00000
  Se6 Se 0.25632 0.74433 0.51199 1.00000
  Se7 Se 0.74368 0.25567 0.48801 1.00000
  Se8 Se 0.26767 0.25567 0.01199 1.00000
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