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Li3Ce2NiSe6

Alexandria ALEX

Alex-ID: agm004635964 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ce2NiSe6
Alex-ID
agm004635964
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.24
ų
Cell a
6.9266
Å
Cell b
6.9266
Å
Cell c
6.8515
Å
α angle
99.65
°
β angle
99.65
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ce2NiSe6
Li
3.00 · 25.0%
Ce
2.00 · 16.7%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-1.2255
eV/atom
Corrected total energy
-59.0428
eV
Raw total energy
-59.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
8.9332
Total magnetisation
2.5091
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce3Se5 CeSe2 Li2Se Ni3Se2

Computed at

2022-06-27 18:35:55.222265

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: agm004635964).

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 agm004635964
data_agm004635964
_cell_length_a     6.92664
_cell_length_b     6.92664
_cell_length_c     6.85152
_cell_angle_alpha  99.64558
_cell_angle_beta   99.64558
_cell_angle_gamma  119.99554
_cell_volume       268.23779
_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 0.16401 0.83599 0.50000 1.00000
  Li2 Li 0.83599 0.16401 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33240 0.66760 0.00000 1.00000
  Ce2 Ce 0.66760 0.33240 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91526 0.60575 0.74800 1.00000
  Se2 Se 0.77557 0.77557 0.24272 1.00000
  Se3 Se 0.08474 0.39425 0.25200 1.00000
  Se4 Se 0.60575 0.91526 0.74800 1.00000
  Se5 Se 0.22443 0.22443 0.75728 1.00000
  Se6 Se 0.39425 0.08474 0.25200 1.00000
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