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Li4Nd3SmSe8

Alexandria ALEX

Alex-ID: agm057618166 · Space group: R-3m (#166)

Basic Information

Formula
Li4Nd3SmSe8
Alex-ID
agm057618166
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.32
ų
Cell a
8.1347
Å
Cell b
8.1347
Å
Cell c
8.1347
Å
α angle
62.08
°
β angle
62.08
°
γ angle
62.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Nd3SmSe8
Li
4.00 · 25.0%
Nd
3.00 · 18.8%
Sm
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.6608
eV/atom
Corrected total energy
-81.1938
eV
Raw total energy
-81.1938
eV

Electronic Structure

Indirect band gap
1.3396
eV
Direct band gap
1.3396
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiSmSe2 Nd2Se3 Li2Se

Computed at

2024-11-10 07:48:49.255181

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: agm057618166).

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 agm057618166
data_agm057618166
_cell_length_a     8.13465
_cell_length_b     8.13465
_cell_length_c     8.13465
_cell_angle_alpha  62.07924
_cell_angle_beta   62.07924
_cell_angle_gamma  62.07924
_cell_volume       398.32069
_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 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74848 0.24441 0.74848 1.00000
  Se2 Se 0.74848 0.74848 0.24441 1.00000
  Se3 Se 0.75332 0.75332 0.75332 1.00000
  Se4 Se 0.24441 0.74848 0.74848 1.00000
  Se5 Se 0.75559 0.25152 0.25152 1.00000
  Se6 Se 0.24668 0.24668 0.24668 1.00000
  Se7 Se 0.25152 0.25152 0.75559 1.00000
  Se8 Se 0.25152 0.75559 0.25152 1.00000
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