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Ce3SmY2N6

Alexandria ALEX

Alex-ID: agm040548627 · Space group: C2/m (#12)

Basic Information

Formula
Ce3SmY2N6
Alex-ID
agm040548627
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.49
ų
Cell a
7.9164
Å
Cell b
7.9164
Å
Cell c
7.0849
Å
α angle
77.13
°
β angle
77.13
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SmY2N6
Ce
3.00 · 25.0%
Sm
1.00 · 8.3%
Y
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.7463
eV/atom
Corrected total energy
-104.1216
eV
Raw total energy
-104.1216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.6692
Total magnetisation
0.7415
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeSmN2 CeY5N6 CeN

Computed at

2024-11-08 02:05:12.702762

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: agm040548627).

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 agm040548627
data_agm040548627
_cell_length_a     7.91644
_cell_length_b     7.91644
_cell_length_c     7.08490
_cell_angle_alpha  77.13017
_cell_angle_beta   77.13017
_cell_angle_gamma  25.85212
_cell_volume       188.48762
_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 0.50000 1.00000
  Ce2 Ce 0.16719 0.16719 0.16738 1.00000
  Ce3 Ce 0.83281 0.83281 0.83262 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16730 0.16730 0.66561 1.00000
  Y2 Y 0.83270 0.83270 0.33439 1.00000
  N1 N 0.66963 0.66963 0.91406 1.00000
  N2 N 0.33282 0.33282 0.58342 1.00000
  N3 N 0.33037 0.33037 0.08594 1.00000
  N4 N 0.99924 0.99924 0.25734 1.00000
  N5 N 0.00076 0.00076 0.74266 1.00000
  N6 N 0.66718 0.66718 0.41658 1.00000
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