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Ce3Mn2CrN6

Alexandria ALEX

Alex-ID: agm039627751 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Mn2CrN6
Alex-ID
agm039627751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.30
ų
Cell a
7.0661
Å
Cell b
7.0661
Å
Cell c
6.2676
Å
α angle
81.28
°
β angle
81.28
°
γ angle
26.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mn2CrN6
Ce
3.00 · 25.0%
Mn
2.00 · 16.7%
Cr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2476
eV/atom
Formation energy
-1.0040
eV/atom
Corrected total energy
-105.5274
eV
Raw total energy
-105.5274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
5.5998
Total magnetisation
3.9265
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3(CrN3)2 Ce2MnN3 Ce3Mn10N11 Ce3Cr10N11

Computed at

2024-10-22 14:04:10.592892

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: agm039627751).

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 agm039627751
data_agm039627751
_cell_length_a     7.06606
_cell_length_b     7.06606
_cell_length_c     6.26758
_cell_angle_alpha  81.28244
_cell_angle_beta   81.28244
_cell_angle_gamma  26.78528
_cell_volume       139.30171
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16794 0.16794 0.67162 1.00000
  Ce3 Ce 0.83206 0.83206 0.32838 1.00000
  Mn1 Mn 0.16544 0.16544 0.16916 1.00000
  Mn2 Mn 0.83456 0.83456 0.83084 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.65538 0.65538 0.39127 1.00000
  N2 N 0.32175 0.32175 0.05100 1.00000
  N3 N 0.34462 0.34462 0.60873 1.00000
  N4 N 0.98931 0.98931 0.72211 1.00000
  N5 N 0.01069 0.01069 0.27789 1.00000
  N6 N 0.67825 0.67825 0.94900 1.00000
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