Navigation

HEAS Data Platform · Materials Science Database

LaCe2N3

Alexandria ALEX

Alex-ID: agm020985752 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2N3
Alex-ID
agm020985752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.60
ų
Cell a
6.2706
Å
Cell b
6.2706
Å
Cell c
6.2779
Å
α angle
80.43
°
β angle
99.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2N3
La
2.00 · 16.7%
Ce
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.6317
eV/atom
Corrected total energy
-100.8862
eV
Raw total energy
-100.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.5148
Total magnetisation
0.3951
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

LaCeN2 CeN

Computed at

2025-04-15 07:29:53

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: agm020985752).

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 agm020985752
data_agm020985752
_cell_length_a     6.27056
_cell_length_b     6.27056
_cell_length_c     6.27792
_cell_angle_alpha  80.42828
_cell_angle_beta   99.57172
_cell_angle_gamma  59.99850
_cell_volume       201.60482
_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 0.66674 0.66674 0.50000 1.00000
  La2 La 0.33326 0.33326 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.83428 0.83428 0.00000 1.00000
  Ce4 Ce 0.16572 0.16572 0.00000 1.00000
  N1 N 0.77038 0.22962 0.76567 1.00000
  N2 N 0.22962 0.77038 0.23433 1.00000
  N3 N 0.08840 0.59439 0.76535 1.00000
  N4 N 0.40561 0.91160 0.76535 1.00000
  N5 N 0.59439 0.08840 0.23465 1.00000
  N6 N 0.91160 0.40561 0.23465 1.00000
Get direct link