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SrCe5N6

Alexandria ALEX

Alex-ID: agm006137461 · Space group: C2/m (#12)

Basic Information

Formula
SrCe5N6
Alex-ID
agm006137461
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.64
ų
Cell a
6.2417
Å
Cell b
6.2451
Å
Cell c
6.2419
Å
α angle
59.98
°
β angle
80.41
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe5N6
Sr
1.00 · 8.3%
Ce
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-1.5576
eV/atom
Corrected total energy
-97.7645
eV
Raw total energy
-97.7645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
11.6618
Total magnetisation
2.4521
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

SrCeN2 CeN

Computed at

2023-09-02 20:53:06.075959

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: agm006137461).

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 agm006137461
data_agm006137461
_cell_length_a     6.24167
_cell_length_b     6.24514
_cell_length_c     6.24195
_cell_angle_alpha  59.98308
_cell_angle_beta   80.40603
_cell_angle_gamma  70.53935
_cell_volume       198.64250
_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 0.00000 1.00000
  Ce1 Ce 0.50000 0.16665 0.66670 1.00000
  Ce2 Ce 0.00000 0.33313 0.33374 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 1.00000 0.66687 0.66626 1.00000
  Ce5 Ce 0.50000 0.83335 0.33330 1.00000
  N1 N 0.73957 0.08697 0.35573 1.00000
  N2 N 0.26043 0.55731 0.35573 1.00000
  N3 N 0.25870 0.27067 1.00000 1.00000
  N4 N 0.74130 0.72933 0.00000 1.00000
  N5 N 0.73957 0.44269 0.64427 1.00000
  N6 N 0.26043 0.91303 0.64427 1.00000
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