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SrMgSe2ClO6

Alexandria ALEX

Alex-ID: agm010907970 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrMgSe2ClO6
Alex-ID
agm010907970
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.92
ų
Cell a
7.5606
Å
Cell b
7.3590
Å
Cell c
8.8962
Å
α angle
68.84
°
β angle
69.88
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgSe2ClO6
Sr
2.00 · 9.1%
Mg
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-1.9772
eV/atom
Corrected total energy
-126.0344
eV
Raw total energy
-117.6069
eV

Electronic Structure

Indirect band gap
0.0033
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.6310
Total magnetisation
1.7037
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Mg2Se3O8 SrSeO4 SrCl2

Computed at

2024-03-07 13:38:15.873217

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: agm010907970).

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 agm010907970
data_agm010907970
_cell_length_a     7.56058
_cell_length_b     7.35901
_cell_length_c     8.89621
_cell_angle_alpha  68.84454
_cell_angle_beta   69.88489
_cell_angle_gamma  65.87315
_cell_volume       409.91869
_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 0.32022 0.84738 0.47760 1.00000
  Sr2 Sr 0.67978 0.15262 0.52240 1.00000
  Mg1 Mg 0.77330 0.11019 0.00653 1.00000
  Mg2 Mg 0.22670 0.88981 0.99347 1.00000
  Se1 Se 0.61250 0.52383 0.15196 1.00000
  Se2 Se 0.38750 0.47617 0.84804 1.00000
  Se3 Se 0.09007 0.25933 0.64962 1.00000
  Se4 Se 0.90993 0.74067 0.35038 1.00000
  Cl1 Cl 0.72195 0.88313 0.87773 1.00000
  Cl2 Cl 0.27805 0.11687 0.12227 1.00000
  O1 O 0.62947 0.37953 0.86028 1.00000
  O2 O 0.39242 0.45251 0.66370 1.00000
  O3 O 0.66403 0.87507 0.41134 1.00000
  O4 O 0.37053 0.62047 0.13972 1.00000
  O5 O 0.01307 0.84088 0.43150 1.00000
  O6 O 0.95892 0.85842 0.13711 1.00000
  O7 O 0.68508 0.25947 0.19054 1.00000
  O8 O 0.60758 0.54749 0.33630 1.00000
  O9 O 0.31492 0.74053 0.80946 1.00000
  O10 O 0.33597 0.12493 0.58866 1.00000
  O11 O 0.04108 0.14158 0.86289 1.00000
  O12 O 0.98693 0.15912 0.56850 1.00000
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