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La4N2Cl

Alexandria ALEX

Alex-ID: agm096574299 · Space group: P2/m (#10)

Basic Information

Formula
La4N2Cl
Alex-ID
agm096574299
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
171.42
ų
Cell a
3.7168
Å
Cell b
7.0286
Å
Cell c
6.5625
Å
α angle
89.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4N2Cl
La
4.00 · 57.1%
N
2.00 · 28.6%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-1.4398
eV/atom
Corrected total energy
-46.9472
eV
Raw total energy
-46.9472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0910
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

La4N3 La2NCl La

Computed at

2025-04-11 10:11:20

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: agm096574299).

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 agm096574299
data_agm096574299
_cell_length_a     3.71685
_cell_length_b     7.02857
_cell_length_c     6.56253
_cell_angle_alpha  89.21044
_cell_angle_beta   89.99920
_cell_angle_gamma  89.99968
_cell_volume       171.42430
_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 0.50001 0.80683 0.17259 1.00000
  La2 La 1.00000 0.79727 0.66218 1.00000
  La3 La 0.00000 0.20274 0.33782 1.00000
  La4 La 0.50000 0.19315 0.82742 1.00000
  N1 N 0.00001 0.00001 0.00001 1.00000
  N2 N 0.49999 0.00001 0.50000 1.00000
  Cl1 Cl 1.00000 0.49999 0.99998 1.00000
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