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CeSm3N3

Alexandria ALEX

Alex-ID: agm005896065 · Space group: C2/m (#12)

Basic Information

Formula
CeSm3N3
Alex-ID
agm005896065
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.40
ų
Cell a
7.7416
Å
Cell b
6.4332
Å
Cell c
6.4332
Å
α angle
108.82
°
β angle
97.57
°
γ angle
97.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3N3
Ce
2.00 · 14.3%
Sm
6.00 · 42.9%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3282
eV/atom
Formation energy
-1.1262
eV/atom
Corrected total energy
-103.6910
eV
Raw total energy
-103.6910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
12.0090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_93_spg12

Decomposition

CeSm2N3 Sm

Computed at

2023-08-06 11:11:28.844226

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: agm005896065).

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 agm005896065
data_agm005896065
_cell_length_a     7.74165
_cell_length_b     6.43316
_cell_length_c     6.43316
_cell_angle_alpha  108.81784
_cell_angle_beta   97.56757
_cell_angle_gamma  97.56757
_cell_volume       295.40068
_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 0.19691 0.69034 0.69034 1.00000
  Ce2 Ce 0.80309 0.30966 0.30966 1.00000
  Sm1 Sm 0.64908 0.67584 0.67584 1.00000
  Sm2 Sm 0.50000 0.80586 0.19414 1.00000
  Sm3 Sm 0.50000 0.19414 0.80586 1.00000
  Sm4 Sm 0.00000 0.83371 0.16629 1.00000
  Sm5 Sm 1.00000 0.16629 0.83371 1.00000
  Sm6 Sm 0.35092 0.32416 0.32416 1.00000
  N1 N 0.76574 0.99506 0.99506 1.00000
  N2 N 0.40151 0.52315 0.79281 1.00000
  N3 N 0.40151 0.79281 0.52315 1.00000
  N4 N 0.59849 0.47685 0.20719 1.00000
  N5 N 0.59849 0.20719 0.47685 1.00000
  N6 N 0.23426 0.00494 0.00494 1.00000
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