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SrCe2N3

Alexandria ALEX

Alex-ID: agm005805939 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SrCe2N3
Alex-ID
agm005805939
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
203.94
ų
Cell a
3.6207
Å
Cell b
3.6207
Å
Cell c
17.9636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2N3
Sr
2.00 · 16.7%
Ce
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.4690
eV/atom
Corrected total energy
-92.4576
eV
Raw total energy
-92.4576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.7328
Total magnetisation
1.5176
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

SrCeN2 CeN

Computed at

2023-08-23 22:31:49.347120

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: agm005805939).

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 agm005805939
data_agm005805939
_cell_length_a     3.62065
_cell_length_b     3.62065
_cell_length_c     17.96364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.93829
_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
  Sr1 Sr 0.00000 0.00000 0.25000 1.00000
  Sr2 Sr 0.00000 0.00000 0.75000 1.00000
  Ce1 Ce 0.33333 0.66667 0.91736 1.00000
  Ce2 Ce 0.66667 0.33333 0.08264 1.00000
  Ce3 Ce 0.66667 0.33333 0.41736 1.00000
  Ce4 Ce 0.33333 0.66667 0.58264 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.33333 0.66667 0.15023 1.00000
  N3 N 0.33333 0.66667 0.34977 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  N5 N 0.66667 0.33333 0.65023 1.00000
  N6 N 0.66667 0.33333 0.84977 1.00000
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