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Ba3Ce2N4

Alexandria ALEX

Alex-ID: agm005642695 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Ce2N4
Alex-ID
agm005642695
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.83
ų
Cell a
3.9819
Å
Cell b
6.9954
Å
Cell c
8.4506
Å
α angle
79.92
°
β angle
76.37
°
γ angle
73.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ce2N4
Ba
3.00 · 33.3%
Ce
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.9919
eV/atom
Corrected total energy
-58.3729
eV
Raw total energy
-58.3729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
5.3872
Total magnetisation
0.3741
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

BaCeN2 Ba2N CeN

Computed at

2023-06-27 19:47:13.396752

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: agm005642695).

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 agm005642695
data_agm005642695
_cell_length_a     3.98188
_cell_length_b     6.99545
_cell_length_c     8.45058
_cell_angle_alpha  79.92108
_cell_angle_beta   76.37312
_cell_angle_gamma  73.46476
_cell_volume       217.82714
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.18104 0.43222 0.20569 1.00000
  Ba3 Ba 0.81896 0.56778 0.79431 1.00000
  Ce1 Ce 0.61559 0.15121 0.61761 1.00000
  Ce2 Ce 0.38441 0.84879 0.38239 1.00000
  N1 N 0.80425 0.03622 0.35527 1.00000
  N2 N 0.19575 0.96378 0.64473 1.00000
  N3 N 0.43037 0.28529 0.85397 1.00000
  N4 N 0.56963 0.71471 0.14603 1.00000
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