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Sr10Br4N5Cl

Alexandria ALEX

Alex-ID: agm021317554 · Space group: P-1 (#2)

Basic Information

Formula
Sr10Br4N5Cl
Alex-ID
agm021317554
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
496.02
ų
Cell a
6.8399
Å
Cell b
7.6889
Å
Cell c
10.4497
Å
α angle
78.80
°
β angle
109.09
°
γ angle
81.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr10Br4N5Cl
Sr
10.00 · 50.0%
Br
4.00 · 20.0%
N
5.00 · 25.0%
Cl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.4328
eV/atom
Corrected total energy
-93.2592
eV
Raw total energy
-93.2592
eV

Electronic Structure

Indirect band gap
1.8417
eV
Direct band gap
1.8631
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3092
μB

Additional Information

Prototype ID

AB4C5D10_12_spg2

Decomposition

Sr2BrN Sr2NCl

Computed at

2024-10-27 08:49:22.764228

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: agm021317554).

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 agm021317554
data_agm021317554
_cell_length_a     6.83987
_cell_length_b     7.68891
_cell_length_c     10.44968
_cell_angle_alpha  78.80373
_cell_angle_beta   109.09428
_cell_angle_gamma  81.49861
_cell_volume       496.02298
_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 0.98190 0.31589 0.73934 1.00000
  Sr2 Sr 0.58597 0.31686 0.93708 1.00000
  Sr3 Sr 0.78093 0.32011 0.33566 1.00000
  Sr4 Sr 0.38012 0.31914 0.53533 1.00000
  Sr5 Sr 0.18016 0.31516 0.13492 1.00000
  Sr6 Sr 0.21907 0.67989 0.66434 1.00000
  Sr7 Sr 0.81984 0.68484 0.86508 1.00000
  Sr8 Sr 0.01810 0.68411 0.26066 1.00000
  Sr9 Sr 0.61988 0.68086 0.46467 1.00000
  Sr10 Sr 0.41403 0.68314 0.06292 1.00000
  Br1 Br 0.59980 0.99985 0.19940 1.00000
  Br2 Br 0.19951 0.99970 0.39946 1.00000
  Br3 Br 0.80049 0.00030 0.60054 1.00000
  Br4 Br 0.40020 0.00015 0.80060 1.00000
  N1 N 0.60144 0.49957 0.70098 1.00000
  N2 N 0.19993 0.49913 0.90073 1.00000
  N3 N 0.39856 0.50043 0.29902 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
  N5 N 0.80007 0.50087 0.09927 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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