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Ce3Sm4YN8

Alexandria ALEX

Alex-ID: agm058631997 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Sm4YN8
Alex-ID
agm058631997
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
255.60
ų
Cell a
7.1227
Å
Cell b
7.1227
Å
Cell c
7.1227
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm4YN8
Ce
3.00 · 18.8%
Sm
4.00 · 25.0%
Y
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.7142
eV/atom
Corrected total energy
-134.2062
eV
Raw total energy
-134.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5598
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeSmN2 CeY5N6 CeSm2N3

Computed at

2025-03-12 02:42:24

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: agm058631997).

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 agm058631997
data_agm058631997
_cell_length_a     7.12271
_cell_length_b     7.12271
_cell_length_c     7.12271
_cell_angle_alpha  60.01427
_cell_angle_beta   60.01427
_cell_angle_gamma  60.01427
_cell_volume       255.60029
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  N1 N 0.74481 0.24737 0.24737 1.00000
  N2 N 0.24737 0.74481 0.24737 1.00000
  N3 N 0.25291 0.25291 0.25291 1.00000
  N4 N 0.24737 0.24737 0.74481 1.00000
  N5 N 0.75263 0.75263 0.25519 1.00000
  N6 N 0.74709 0.74709 0.74709 1.00000
  N7 N 0.75263 0.25519 0.75263 1.00000
  N8 N 0.25519 0.75263 0.75263 1.00000
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