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Ce2NdN3

Alexandria ALEX

Alex-ID: agm044244593 · Space group: C2/m (#12)

Basic Information

Formula
Ce2NdN3
Alex-ID
agm044244593
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.98
ų
Cell a
8.0330
Å
Cell b
8.0330
Å
Cell c
7.1918
Å
α angle
77.03
°
β angle
77.03
°
γ angle
25.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdN3
Ce
4.00 · 33.3%
Nd
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.6521
eV/atom
Corrected total energy
-100.8207
eV
Raw total energy
-100.8207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.2614
Total magnetisation
0.8838
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

CeNdN2 CeN

Computed at

2024-08-25 00:05:35.116391

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: agm044244593).

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 agm044244593
data_agm044244593
_cell_length_a     8.03295
_cell_length_b     8.03295
_cell_length_c     7.19182
_cell_angle_alpha  77.02752
_cell_angle_beta   77.02752
_cell_angle_gamma  25.86042
_cell_volume       196.97869
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.83351 0.83351 0.83269 1.00000
  Ce4 Ce 0.16649 0.16649 0.16731 1.00000
  Nd1 Nd 0.83364 0.83364 0.33353 1.00000
  Nd2 Nd 0.16636 0.16636 0.66647 1.00000
  N1 N 0.33405 0.33405 0.07160 1.00000
  N2 N 0.66277 0.66277 0.40694 1.00000
  N3 N 0.66595 0.66595 0.92840 1.00000
  N4 N 0.99626 0.99626 0.75305 1.00000
  N5 N 0.00374 0.00374 0.24695 1.00000
  N6 N 0.33723 0.33723 0.59306 1.00000
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