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La6C2N

Alexandria ALEX

Alex-ID: agm005757774 · Space group: C2/m (#12)

Basic Information

Formula
La6C2N
Alex-ID
agm005757774
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.56
ų
Cell a
3.7158
Å
Cell b
8.1040
Å
Cell c
8.9275
Å
α angle
109.87
°
β angle
102.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6C2N
La
6.00 · 66.7%
C
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.4297
eV/atom
Corrected total energy
-59.8321
eV
Raw total energy
-59.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8202
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

La2C La4N3 La

Computed at

2023-07-06 14:41:17.764048

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: agm005757774).

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 agm005757774
data_agm005757774
_cell_length_a     3.71582
_cell_length_b     8.10404
_cell_length_c     8.92749
_cell_angle_alpha  109.87309
_cell_angle_beta   102.01167
_cell_angle_gamma  90.00000
_cell_volume       246.55676
_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 0.34526 0.89748 0.69053 1.00000
  La2 La 0.00776 0.22230 0.01552 1.00000
  La3 La 0.67535 0.56072 0.35070 1.00000
  La4 La 0.99224 0.77770 0.98448 1.00000
  La5 La 0.65474 0.10252 0.30947 1.00000
  La6 La 0.32465 0.43928 0.64930 1.00000
  C1 C 0.83516 0.66922 0.67033 1.00000
  C2 C 0.16484 0.33078 0.32967 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
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