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Ce5(CrN6)2

Alexandria ALEX

Alex-ID: agm003371983 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(CrN6)2
Alex-ID
agm003371983
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.05
ų
Cell a
5.7147
Å
Cell b
6.9361
Å
Cell c
7.5872
Å
α angle
106.09
°
β angle
90.00
°
γ angle
114.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(CrN6)2
Ce
5.00 · 26.3%
Cr
2.00 · 10.5%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4502
eV/atom
Formation energy
-0.8142
eV/atom
Corrected total energy
-159.8147
eV
Raw total energy
-159.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
13.1328
Total magnetisation
2.2760
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

CrN2 Ce3CrN6 N2

Computed at

2022-02-07 07:19:30.339804

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: agm003371983).

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 agm003371983
data_agm003371983
_cell_length_a     5.71468
_cell_length_b     6.93606
_cell_length_c     7.58722
_cell_angle_alpha  106.08803
_cell_angle_beta   90.00000
_cell_angle_gamma  114.32767
_cell_volume       261.05337
_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 0.31065 0.62130 0.64696 1.00000
  Ce2 Ce 0.31749 0.63498 0.17013 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.68251 0.36502 0.82987 1.00000
  Ce5 Ce 0.68935 0.37870 0.35304 1.00000
  Cr1 Cr 0.74747 0.00000 0.00000 1.00000
  Cr2 Cr 0.25253 1.00000 1.00000 1.00000
  N1 N 0.00192 0.00383 0.17628 1.00000
  N2 N 0.08727 0.69362 0.92671 1.00000
  N3 N 0.60635 0.69362 0.92671 1.00000
  N4 N 0.09051 0.68599 0.41961 1.00000
  N5 N 0.59548 0.68599 0.41961 1.00000
  N6 N 0.49817 0.99635 0.82408 1.00000
  N7 N 0.50183 0.00365 0.17592 1.00000
  N8 N 0.90949 0.31401 0.58039 1.00000
  N9 N 0.40452 0.31401 0.58039 1.00000
  N10 N 0.91273 0.30638 0.07329 1.00000
  N11 N 0.39365 0.30638 0.07329 1.00000
  N12 N 0.99808 0.99617 0.82372 1.00000
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