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Sr5Cr(N2Cl)2

Alexandria ALEX

Alex-ID: agm004680641 · Space group: Amm2 (#38)

Basic Information

Formula
Sr5Cr(N2Cl)2
Alex-ID
agm004680641
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
248.76
ų
Cell a
6.3777
Å
Cell b
5.7202
Å
Cell c
8.2133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Cr(N2Cl)2
Sr
5.00 · 41.7%
Cr
1.00 · 8.3%
N
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2619
eV/atom
Formation energy
-1.2210
eV/atom
Corrected total energy
-67.0409
eV
Raw total energy
-67.0409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
4.9440
Total magnetisation
1.9753
μB

Additional Information

Prototype ID

AB2C4D5_22_spg38

Decomposition

Sr2NCl Sr3CrN3 Sr3CrN4 SrCl2

Computed at

2022-06-22 21:53:30.303037

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: agm004680641).

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 agm004680641
data_agm004680641
_cell_length_a     6.37774
_cell_length_b     5.72025
_cell_length_c     8.21328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.88104
_cell_volume       248.75909
_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 0.08279 0.37527 0.19610 1.00000
  Sr2 Sr 0.51151 0.00000 0.50000 1.00000
  Sr3 Sr 0.08279 0.37527 0.80390 1.00000
  Sr4 Sr 0.70752 0.62473 0.80390 1.00000
  Sr5 Sr 0.70752 0.62473 0.19610 1.00000
  Cr1 Cr 0.40098 1.00000 0.00000 1.00000
  N1 N 0.56825 1.00000 0.18520 1.00000
  N2 N 0.56825 1.00000 0.81480 1.00000
  N3 N 0.37162 0.30533 0.00000 1.00000
  N4 N 0.06629 0.69467 0.00000 1.00000
  Cl1 Cl 0.96629 0.59447 0.50000 1.00000
  Cl2 Cl 0.37182 0.40553 0.50000 1.00000
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