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La(SeN2)2

Alexandria ALEX

Alex-ID: agm096282804 · Space group: P1 (#1)

Basic Information

Formula
La(SeN2)2
Alex-ID
agm096282804
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
188.66
ų
Cell a
4.9873
Å
Cell b
6.0159
Å
Cell c
6.5343
Å
α angle
101.44
°
β angle
88.70
°
γ angle
100.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SeN2)2
La
1.00 · 14.3%
Se
2.00 · 28.6%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-0.5864
eV/atom
Corrected total energy
-47.8232
eV
Raw total energy
-47.8232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_560_spg139

Decomposition

La10Se19 SeN N2

Computed at

2025-04-12 06:34:20

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: agm096282804).

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 agm096282804
data_agm096282804
_cell_length_a     4.98726
_cell_length_b     6.01587
_cell_length_c     6.53434
_cell_angle_alpha  101.44407
_cell_angle_beta   88.69835
_cell_angle_gamma  100.89501
_cell_volume       188.66466
_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
  La1 La 0.94850 0.47071 0.95869 1.00000
  Se1 Se 0.09328 0.99064 0.89539 1.00000
  Se2 Se 0.62857 0.01332 0.76002 1.00000
  N1 N 0.46767 0.53658 0.89419 1.00000
  N2 N 0.94779 0.47099 0.37142 1.00000
  N3 N 0.95064 0.47083 0.54308 1.00000
  N4 N 0.46355 0.54693 0.07722 1.00000
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