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Ce3Nb4AlN8

Alexandria ALEX

Alex-ID: agm048871990 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Nb4AlN8
Alex-ID
agm048871990
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.98
ų
Cell a
6.5886
Å
Cell b
6.5886
Å
Cell c
6.5886
Å
α angle
59.08
°
β angle
59.08
°
γ angle
59.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nb4AlN8
Ce
3.00 · 18.8%
Nb
4.00 · 25.0%
Al
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2241
eV/atom
Formation energy
-1.3251
eV/atom
Corrected total energy
-146.6471
eV
Raw total energy
-146.6471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8094
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CeNbN2 NbN AlN

Computed at

2024-10-22 17:18:49.669346

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: agm048871990).

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 agm048871990
data_agm048871990
_cell_length_a     6.58860
_cell_length_b     6.58860
_cell_length_c     6.58860
_cell_angle_alpha  59.07674
_cell_angle_beta   59.07674
_cell_angle_gamma  59.07674
_cell_volume       197.98120
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  N1 N 0.71711 0.26245 0.26245 1.00000
  N2 N 0.26245 0.71711 0.26245 1.00000
  N3 N 0.26094 0.26094 0.26094 1.00000
  N4 N 0.26245 0.26245 0.71711 1.00000
  N5 N 0.73755 0.73755 0.28289 1.00000
  N6 N 0.73906 0.73906 0.73906 1.00000
  N7 N 0.73755 0.28289 0.73755 1.00000
  N8 N 0.28289 0.73755 0.73755 1.00000
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