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CeCr3N4

Alexandria ALEX

Alex-ID: agm047782912 · Space group: P2/c (#13)

Basic Information

Formula
CeCr3N4
Alex-ID
agm047782912
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
170.40
ų
Cell a
6.2649
Å
Cell b
5.3502
Å
Cell c
5.3995
Å
α angle
70.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCr3N4
Ce
2.00 · 12.5%
Cr
6.00 · 37.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
-0.7736
eV/atom
Corrected total energy
-145.6059
eV
Raw total energy
-145.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
13.2352
Total magnetisation
16.2515
μB

Additional Information

Prototype ID

AB3C4_2071_spg13

Decomposition

Ce3(CrN3)2 Ce3Cr10N11 CrN

Computed at

2024-08-14 13:09:06.752542

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: agm047782912).

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 agm047782912
data_agm047782912
_cell_length_a     6.26492
_cell_length_b     5.35023
_cell_length_c     5.39952
_cell_angle_alpha  70.30857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.40144
_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 0.86722 0.00000 0.75000 1.00000
  Ce2 Ce 0.13278 0.00000 0.25000 1.00000
  Cr1 Cr 0.37972 0.00000 0.75000 1.00000
  Cr2 Cr 0.62028 0.00000 0.25000 1.00000
  Cr3 Cr 0.61662 0.50000 0.75000 1.00000
  Cr4 Cr 0.13537 0.50000 0.75000 1.00000
  Cr5 Cr 0.38338 0.50000 0.25000 1.00000
  Cr6 Cr 0.86463 0.50000 0.25000 1.00000
  N1 N 0.60439 0.73630 0.01777 1.00000
  N2 N 0.85478 0.71313 0.49910 1.00000
  N3 N 0.39561 0.73630 0.51777 1.00000
  N4 N 0.14522 0.71313 0.99910 1.00000
  N5 N 0.85478 0.28687 0.00090 1.00000
  N6 N 0.60439 0.26370 0.48223 1.00000
  N7 N 0.14522 0.28687 0.50090 1.00000
  N8 N 0.39561 0.26370 0.98223 1.00000
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