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SrCdN3

Alexandria ALEX

Alex-ID: agm002292808 · Space group: Cmcm (#63)

Basic Information

Formula
SrCdN3
Alex-ID
agm002292808
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
196.58
ų
Cell a
3.8825
Å
Cell b
6.5734
Å
Cell c
7.9435
Å
α angle
90.00
°
β angle
104.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCdN3
Sr
2.00 · 20.0%
N
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3743
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-54.3996
eV
Raw total energy
-54.3996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_91_spg63

Decomposition

SrN2 SrN6 Cd

Computed at

2019-01-09 04:25:33

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: agm002292808).

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 agm002292808
data_agm002292808
_cell_length_a     3.88254
_cell_length_b     6.57339
_cell_length_c     7.94351
_cell_angle_alpha  90.00000
_cell_angle_beta   104.15373
_cell_angle_gamma  90.00000
_cell_volume       196.57553
_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 0.43109 0.75000 0.86345 1.00000
  Sr2 Sr 0.56891 0.25000 0.13655 1.00000
  N1 N 0.09409 0.25000 0.47933 1.00000
  N2 N 0.38865 0.25000 0.47941 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.90591 0.75000 0.52067 1.00000
  N5 N 0.61135 0.75000 0.52059 1.00000
  N6 N 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.90073 0.25000 0.80043 1.00000
  Cd2 Cd 0.09927 0.75000 0.19957 1.00000
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