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Li3Nd(DySe3)2

Alexandria ALEX

Alex-ID: agm033535076 · Space group: C2/m (#12)

Basic Information

Formula
Li3Nd(DySe3)2
Alex-ID
agm033535076
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.86
ų
Cell a
9.0499
Å
Cell b
9.0499
Å
Cell c
8.0640
Å
α angle
78.83
°
β angle
78.83
°
γ angle
26.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Nd(DySe3)2
Li
3.00 · 25.0%
Nd
1.00 · 8.3%
Dy
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.6785
eV/atom
Corrected total energy
-60.8073
eV
Raw total energy
-60.8073
eV

Electronic Structure

Indirect band gap
1.4479
eV
Direct band gap
1.6276
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

LiDySe2 Nd2Se3 Li2Se

Computed at

2024-07-21 15:52:27.093714

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: agm033535076).

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 agm033535076
data_agm033535076
_cell_length_a     9.04989
_cell_length_b     9.04989
_cell_length_c     8.06398
_cell_angle_alpha  78.83469
_cell_angle_beta   78.83469
_cell_angle_gamma  26.30790
_cell_volume       286.85975
_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 0.50000 1.00000
  Li2 Li 0.16946 0.16946 0.16724 1.00000
  Li3 Li 0.83054 0.83054 0.83276 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.16749 0.16749 0.66347 1.00000
  Dy2 Dy 0.83251 0.83251 0.33653 1.00000
  Se1 Se 0.67064 0.67064 0.91239 1.00000
  Se2 Se 0.33347 0.33347 0.58518 1.00000
  Se3 Se 0.32936 0.32936 0.08761 1.00000
  Se4 Se 0.99927 0.99927 0.26112 1.00000
  Se5 Se 0.00073 0.00073 0.73888 1.00000
  Se6 Se 0.66653 0.66653 0.41482 1.00000
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