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Li2Ce3(N2O)2

Alexandria ALEX

Alex-ID: agm004489486 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Ce3(N2O)2
Alex-ID
agm004489486
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.97
ų
Cell a
3.7822
Å
Cell b
3.7822
Å
Cell c
9.8068
Å
α angle
101.12
°
β angle
101.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce3(N2O)2
Li
2.00 · 18.2%
Ce
3.00 · 27.3%
N
4.00 · 36.4%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3617
eV/atom
Formation energy
-1.6058
eV/atom
Corrected total energy
-81.0198
eV
Raw total energy
-79.6152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ce9(NO7)2 Ce3N4 CeN2 Li2O

Computed at

2022-06-18 01:45:08.187103

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: agm004489486).

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 agm004489486
data_agm004489486
_cell_length_a     3.78225
_cell_length_b     3.78225
_cell_length_c     9.80682
_cell_angle_alpha  101.11843
_cell_angle_beta   101.11843
_cell_angle_gamma  90.00000
_cell_volume       134.97271
_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 0.39509 0.39509 0.79019 1.00000
  Li2 Li 0.60491 0.60491 0.20981 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.17275 0.17275 0.34551 1.00000
  Ce3 Ce 0.82725 0.82725 0.65449 1.00000
  N1 N 0.41473 0.91473 0.82946 1.00000
  N2 N 0.91473 0.41473 0.82946 1.00000
  N3 N 0.08527 0.58527 0.17054 1.00000
  N4 N 0.58527 0.08527 0.17054 1.00000
  O1 O 0.29041 0.29041 0.58082 1.00000
  O2 O 0.70959 0.70959 0.41918 1.00000
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