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Li3Nd(YSe3)2

Alexandria ALEX

Alex-ID: agm040970163 · Space group: C2/m (#12)

Basic Information

Formula
Li3Nd(YSe3)2
Alex-ID
agm040970163
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.34
ų
Cell a
9.0548
Å
Cell b
9.0548
Å
Cell c
8.0688
Å
α angle
78.81
°
β angle
78.81
°
γ angle
26.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Nd(YSe3)2
Li
3.00 · 25.0%
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.6839
eV/atom
Corrected total energy
-64.5904
eV
Raw total energy
-64.5904
eV

Electronic Structure

Indirect band gap
1.4414
eV
Direct band gap
1.6270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LiYSe2 Nd2Se3 Li2Se

Computed at

2024-11-07 21:25:15.453771

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: agm040970163).

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 agm040970163
data_agm040970163
_cell_length_a     9.05482
_cell_length_b     9.05482
_cell_length_c     8.06881
_cell_angle_alpha  78.81398
_cell_angle_beta   78.81398
_cell_angle_gamma  26.30978
_cell_volume       287.34139
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.16916 0.16916 0.66720 1.00000
  Li3 Li 0.83084 0.83084 0.33280 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.16753 0.16753 0.16369 1.00000
  Y2 Y 0.83247 0.83247 0.83631 1.00000
  Se1 Se 0.67062 0.67062 0.41308 1.00000
  Se2 Se 0.33362 0.33362 0.08531 1.00000
  Se3 Se 0.32938 0.32938 0.58692 1.00000
  Se4 Se 0.99942 0.99942 0.76096 1.00000
  Se5 Se 0.00058 0.00058 0.23904 1.00000
  Se6 Se 0.66638 0.66638 0.91469 1.00000
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