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SrCBrN2

Alexandria ALEX

Alex-ID: agm005014465 · Space group: P2_1/m (#11)

Basic Information

Formula
SrCBrN2
Alex-ID
agm005014465
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.51
ų
Cell a
4.4603
Å
Cell b
7.2854
Å
Cell c
7.0336
Å
α angle
82.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCBrN2
Sr
2.00 · 20.0%
C
2.00 · 20.0%
Br
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3770
eV/atom
Formation energy
-0.7498
eV/atom
Corrected total energy
-64.4804
eV
Raw total energy
-64.4804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1638_spg11

Decomposition

SrCN2 Sr(BrN)2 C

Computed at

2022-07-04 01:29:05.861787

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: agm005014465).

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 agm005014465
data_agm005014465
_cell_length_a     4.46027
_cell_length_b     7.28543
_cell_length_c     7.03358
_cell_angle_alpha  82.32458
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.50850
_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 0.22268 0.62361 1.00000
  Sr2 Sr 0.25000 0.77732 0.37639 1.00000
  C1 C 0.25000 0.96639 0.82932 1.00000
  C2 C 0.75000 0.03361 0.17068 1.00000
  Br1 Br 0.75000 0.52136 0.26351 1.00000
  Br2 Br 0.25000 0.47864 0.73649 1.00000
  N1 N 0.75000 0.04399 0.99034 1.00000
  N2 N 0.25000 0.95601 0.00966 1.00000
  N3 N 0.25000 0.98853 0.65510 1.00000
  N4 N 0.75000 0.01147 0.34490 1.00000
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