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SrBrN

Alexandria ALEX

Alex-ID: agm005608244 · Space group: C2/m (#12)

Basic Information

Formula
SrBrN
Alex-ID
agm005608244
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.56
ų
Cell a
6.3153
Å
Cell b
4.8692
Å
Cell c
10.0260
Å
α angle
75.93
°
β angle
98.90
°
γ angle
39.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBrN
Sr
2.00 · 33.3%
Br
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-1.3875
eV/atom
Corrected total energy
-30.9545
eV
Raw total energy
-30.9545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
2.0369
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

ABC_8822_spg71

Decomposition

SrN2 SrBr2

Computed at

2023-06-19 11:36:54.574911

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: agm005608244).

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 agm005608244
data_agm005608244
_cell_length_a     6.31528
_cell_length_b     4.86923
_cell_length_c     10.02600
_cell_angle_alpha  75.92680
_cell_angle_beta   98.90197
_cell_angle_gamma  39.55742
_cell_volume       158.55528
_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 0.91235 0.96818 0.23938 1.00000
  Sr2 Sr 0.08765 0.03182 0.76062 1.00000
  Br1 Br 0.55340 0.77067 0.35208 1.00000
  Br2 Br 0.44660 0.22933 0.64792 1.00000
  N1 N 0.18412 0.79281 0.04640 1.00000
  N2 N 0.81588 0.20719 0.95360 1.00000
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