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SrCN2Cl

Alexandria ALEX

Alex-ID: agm005014532 · Space group: P2_1/m (#11)

Basic Information

Formula
SrCN2Cl
Alex-ID
agm005014532
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
218.63
ų
Cell a
4.4164
Å
Cell b
7.0914
Å
Cell c
7.0494
Å
α angle
82.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCN2Cl
Sr
2.00 · 20.0%
C
2.00 · 20.0%
N
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3294
eV/atom
Formation energy
-0.9720
eV/atom
Corrected total energy
-65.8642
eV
Raw total energy
-65.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1615_spg11

Decomposition

Sr2C(NCl)2 N2 C

Computed at

2022-07-04 01:31:45.362504

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: agm005014532).

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 agm005014532
data_agm005014532
_cell_length_a     4.41640
_cell_length_b     7.09141
_cell_length_c     7.04936
_cell_angle_alpha  82.00496
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.62963
_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 0.75000 0.22855 0.62384 1.00000
  Sr2 Sr 0.25000 0.77145 0.37616 1.00000
  C1 C 0.25000 0.96105 0.83037 1.00000
  C2 C 0.75000 0.03895 0.16963 1.00000
  N1 N 0.75000 0.04498 0.98987 1.00000
  N2 N 0.25000 0.95502 0.01013 1.00000
  N3 N 0.25000 0.98019 0.65668 1.00000
  N4 N 0.75000 0.01981 0.34332 1.00000
  Cl1 Cl 0.75000 0.52955 0.28785 1.00000
  Cl2 Cl 0.25000 0.47045 0.71215 1.00000
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