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Sr8N4Cl

Alexandria ALEX

Alex-ID: agm097426201 · Space group: P1 (#1)

Basic Information

Formula
Sr8N4Cl
Alex-ID
agm097426201
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
372.45
ų
Cell a
3.9514
Å
Cell b
10.3524
Å
Cell c
10.2571
Å
α angle
117.24
°
β angle
86.79
°
γ angle
91.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8N4Cl
Sr
8.00 · 61.5%
N
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.8383
eV/atom
Corrected total energy
-57.4776
eV
Raw total energy
-57.4776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1838
eV
DOS at Fermi level
4.0956
Total magnetisation
0.8012
μB

Additional Information

Prototype ID

AB4C8_1604_spg8

Decomposition

Sr2N Sr2NCl

Computed at

2025-06-17 14:23:41

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: agm097426201).

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 agm097426201
data_agm097426201
_cell_length_a     3.95136
_cell_length_b     10.35238
_cell_length_c     10.25710
_cell_angle_alpha  117.24287
_cell_angle_beta   86.79214
_cell_angle_gamma  91.21876
_cell_volume       372.44617
_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 0.59031 0.57658 0.94711 1.00000
  Sr2 Sr 0.66672 0.36626 0.40383 1.00000
  Sr3 Sr 0.12845 0.31208 0.66365 1.00000
  Sr4 Sr 0.63492 0.94673 0.50730 1.00000
  Sr5 Sr 0.17871 0.05815 0.25236 1.00000
  Sr6 Sr 0.17551 0.53463 0.22061 1.00000
  Sr7 Sr 0.12234 0.69014 0.70858 1.00000
  Sr8 Sr 0.76195 0.22533 0.00421 1.00000
  N1 N 0.19561 0.29484 0.21610 1.00000
  N2 N 0.05937 0.42891 0.95854 1.00000
  N3 N 0.61667 0.52872 0.68558 1.00000
  N4 N 0.65844 0.13848 0.44316 1.00000
  Cl1 Cl 0.71101 0.89913 0.98898 1.00000
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