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Li(NdSe2)2

Alexandria ALEX

Alex-ID: agm003447296 · Space group: P2_1/m (#11)

Basic Information

Formula
Li(NdSe2)2
Alex-ID
agm003447296
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
339.00
ų
Cell a
7.2454
Å
Cell b
5.7476
Å
Cell c
8.5220
Å
α angle
90.00
°
β angle
107.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(NdSe2)2
Li
2.00 · 14.3%
Nd
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-1.5818
eV/atom
Corrected total energy
-72.9877
eV
Raw total energy
-72.9876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
1.9002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1153_spg11

Decomposition

Nd10Se19 Nd2Se3 Li2Se

Computed at

2022-02-28 20:27:27.292569

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: agm003447296).

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 agm003447296
data_agm003447296
_cell_length_a     7.24539
_cell_length_b     5.74758
_cell_length_c     8.52196
_cell_angle_alpha  90.00000
_cell_angle_beta   107.20771
_cell_angle_gamma  90.00000
_cell_volume       338.99876
_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 0.22731 0.75000 0.18147 1.00000
  Li2 Li 0.77269 0.25000 0.81853 1.00000
  Nd1 Nd 0.75812 0.75000 0.06769 1.00000
  Nd2 Nd 0.24188 0.25000 0.93231 1.00000
  Nd3 Nd 0.23069 0.25000 0.43621 1.00000
  Nd4 Nd 0.76931 0.75000 0.56379 1.00000
  Se1 Se 0.51298 0.49180 0.25468 1.00000
  Se2 Se 0.06497 0.75000 0.88995 1.00000
  Se3 Se 0.93503 0.25000 0.11005 1.00000
  Se4 Se 0.51298 0.00820 0.25468 1.00000
  Se5 Se 0.93152 0.25000 0.60645 1.00000
  Se6 Se 0.48702 0.99180 0.74532 1.00000
  Se7 Se 0.48702 0.50820 0.74532 1.00000
  Se8 Se 0.06848 0.75000 0.39355 1.00000
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