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CeSm2N3

Alexandria ALEX

Alex-ID: agm019795488 · Space group: C2/m (#12)

Basic Information

Formula
CeSm2N3
Alex-ID
agm019795488
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.04
ų
Cell a
6.1963
Å
Cell b
6.1963
Å
Cell c
6.1910
Å
α angle
80.40
°
β angle
80.40
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2N3
Ce
2.00 · 16.7%
Sm
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.6951
eV/atom
Corrected total energy
-98.8181
eV
Raw total energy
-98.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.1609
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

CeSm2N3

Computed at

2024-10-09 11:10:30.897845

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: agm019795488).

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 agm019795488
data_agm019795488
_cell_length_a     6.19627
_cell_length_b     6.19627
_cell_length_c     6.19104
_cell_angle_alpha  80.40160
_cell_angle_beta   80.40160
_cell_angle_gamma  120.01245
_cell_volume       194.03916
_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 0.33320 0.66680 0.50000 1.00000
  Ce2 Ce 0.66680 0.33320 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.16654 0.83346 0.00000 1.00000
  Sm4 Sm 0.83346 0.16654 0.00000 1.00000
  N1 N 0.25952 0.25952 0.74312 1.00000
  N2 N 0.74048 0.74048 0.25688 1.00000
  N3 N 0.91931 0.57866 0.74218 1.00000
  N4 N 0.57866 0.91931 0.74218 1.00000
  N5 N 0.42134 0.08069 0.25782 1.00000
  N6 N 0.08069 0.42134 0.25782 1.00000
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