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La2YSe3

Alexandria ALEX

Alex-ID: agm005642935 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
La2YSe3
Alex-ID
agm005642935
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
645.64
ų
Cell a
7.3616
Å
Cell b
7.3616
Å
Cell c
13.3091
Å
α angle
100.73
°
β angle
100.73
°
γ angle
109.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2YSe3
La
8.00 · 33.3%
Y
4.00 · 16.7%
Se
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.9209
eV/atom
Corrected total energy
-153.2602
eV
Raw total energy
-153.2602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
13.6696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

La4YSe5 La2Y3Se5

Computed at

2023-08-24 21:39:14.671064

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: agm005642935).

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 agm005642935
data_agm005642935
_cell_length_a     7.36158
_cell_length_b     7.36158
_cell_length_c     13.30913
_cell_angle_alpha  100.73267
_cell_angle_beta   100.73267
_cell_angle_gamma  109.06459
_cell_volume       645.63591
_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 0.99852 0.49852 0.99703 1.00000
  La2 La 0.41869 0.41869 0.83738 1.00000
  La3 La 0.83131 0.33131 0.66262 1.00000
  La4 La 0.25148 0.25148 0.50297 1.00000
  La5 La 0.74852 0.74852 0.49703 1.00000
  La6 La 0.66869 0.16869 0.33738 1.00000
  La7 La 0.58131 0.58131 0.16262 1.00000
  La8 La 0.50148 0.00148 0.00297 1.00000
  Y1 Y 0.91683 0.91683 0.83367 1.00000
  Y2 Y 0.33317 0.83317 0.66633 1.00000
  Y3 Y 0.16683 0.66683 0.33367 1.00000
  Y4 Y 0.08317 0.08317 0.16633 1.00000
  Se1 Se 0.16483 0.67722 0.82832 1.00000
  Se2 Se 0.66349 0.15110 0.82832 1.00000
  Se3 Se 0.08517 0.07278 0.67168 1.00000
  Se4 Se 0.58651 0.59890 0.67168 1.00000
  Se5 Se 0.01482 0.51482 0.50000 1.00000
  Se6 Se 0.48518 0.98518 0.50000 1.00000
  Se7 Se 0.40110 0.41349 0.32832 1.00000
  Se8 Se 0.92722 0.91483 0.32832 1.00000
  Se9 Se 0.84890 0.33651 0.17168 1.00000
  Se10 Se 0.32278 0.83517 0.17168 1.00000
  Se11 Se 0.23518 0.23518 1.00000 1.00000
  Se12 Se 0.76482 0.76482 0.00000 1.00000
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