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Sr2CrN2

Alexandria ALEX

Alex-ID: agm005290839 · Space group: Cmce (#64)

Basic Information

Formula
Sr2CrN2
Alex-ID
agm005290839
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
379.57
ų
Cell a
6.3424
Å
Cell b
6.3424
Å
Cell c
12.4519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CrN2
Sr
8.00 · 40.0%
Cr
4.00 · 20.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-0.7218
eV/atom
Corrected total energy
-130.0647
eV
Raw total energy
-130.0647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0601
eV
DOS at Fermi level
11.7013
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_163_spg64

Decomposition

Sr3CrN3 Cr

Computed at

2023-05-08 06:27:28.916130

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: agm005290839).

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 agm005290839
data_agm005290839
_cell_length_a     6.34239
_cell_length_b     6.34239
_cell_length_c     12.45187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.73019
_cell_volume       379.56846
_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 0.55218 0.44782 0.85586 1.00000
  Sr2 Sr 0.44782 0.55218 0.14414 1.00000
  Sr3 Sr 0.94782 0.05218 0.35586 1.00000
  Sr4 Sr 0.05218 0.94782 0.64414 1.00000
  Sr5 Sr 0.85434 0.14566 0.93148 1.00000
  Sr6 Sr 0.14566 0.85434 0.06852 1.00000
  Sr7 Sr 0.64566 0.35434 0.43148 1.00000
  Sr8 Sr 0.35434 0.64566 0.56852 1.00000
  Cr1 Cr 0.73863 0.26137 0.67385 1.00000
  Cr2 Cr 0.26137 0.73863 0.32615 1.00000
  Cr3 Cr 0.76137 0.23863 0.17385 1.00000
  Cr4 Cr 0.23863 0.76137 0.82615 1.00000
  N1 N 0.59257 0.40743 0.64030 1.00000
  N2 N 0.40743 0.59257 0.35970 1.00000
  N3 N 0.90743 0.09257 0.14030 1.00000
  N4 N 0.09257 0.90743 0.85970 1.00000
  N5 N 0.83707 0.16293 0.56992 1.00000
  N6 N 0.16293 0.83707 0.43008 1.00000
  N7 N 0.66293 0.33707 0.06992 1.00000
  N8 N 0.33707 0.66293 0.93008 1.00000
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