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Ce3As3N

Alexandria ALEX

Alex-ID: agm003545453 · Space group: C2/m (#12)

Basic Information

Formula
Ce3As3N
Alex-ID
agm003545453
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.94
ų
Cell a
7.1373
Å
Cell b
7.1373
Å
Cell c
7.2518
Å
α angle
94.53
°
β angle
94.53
°
γ angle
112.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3As3N
Ce
6.00 · 42.9%
As
6.00 · 42.9%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-1.3217
eV/atom
Corrected total energy
-97.9090
eV
Raw total energy
-97.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.6331
Total magnetisation
2.4045
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

Ce3As4 Ce3(AsN)2

Computed at

2022-04-03 05:51:37.121972

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: agm003545453).

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 agm003545453
data_agm003545453
_cell_length_a     7.13730
_cell_length_b     7.13730
_cell_length_c     7.25182
_cell_angle_alpha  94.53456
_cell_angle_beta   94.53456
_cell_angle_gamma  112.84495
_cell_volume       336.94181
_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 0.88194 0.88194 0.18572 1.00000
  Ce2 Ce 0.86793 0.55001 0.72853 1.00000
  Ce3 Ce 0.55001 0.86793 0.72853 1.00000
  Ce4 Ce 0.13207 0.44999 0.27147 1.00000
  Ce5 Ce 0.44999 0.13207 0.27147 1.00000
  Ce6 Ce 0.11806 0.11806 0.81428 1.00000
  As1 As 0.58749 0.58749 0.38006 1.00000
  As2 As 0.16611 0.83389 0.50000 1.00000
  As3 As 0.83389 0.16611 0.50000 1.00000
  As4 As 0.24981 0.75019 0.00000 1.00000
  As5 As 0.75019 0.24981 0.00000 1.00000
  As6 As 0.41251 0.41251 0.61994 1.00000
  N1 N 0.83541 0.83541 0.85722 1.00000
  N2 N 0.16459 0.16459 0.14278 1.00000
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