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SrSeCl

Alexandria ALEX

Alex-ID: agm005651186 · Space group: Cmce (#64)

Basic Information

Formula
SrSeCl
Alex-ID
agm005651186
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
348.76
ų
Cell a
5.4578
Å
Cell b
7.8935
Å
Cell c
8.5427
Å
α angle
90.00
°
β angle
108.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSeCl
Sr
4.00 · 33.3%
Se
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-2.0979
eV/atom
Corrected total energy
-50.9102
eV
Raw total energy
-50.9101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
1.5020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9288_spg64

Decomposition

SrSe Se SrCl2

Computed at

2023-06-19 08:24:46.261912

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: agm005651186).

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 agm005651186
data_agm005651186
_cell_length_a     5.45776
_cell_length_b     7.89351
_cell_length_c     8.54268
_cell_angle_alpha  90.00000
_cell_angle_beta   108.62206
_cell_angle_gamma  90.00000
_cell_volume       348.75831
_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 0.12986 0.95989 0.25966 1.00000
  Sr2 Sr 0.37014 0.45989 0.74034 1.00000
  Sr3 Sr 0.87014 0.04011 0.74034 1.00000
  Sr4 Sr 0.62986 0.54011 0.25966 1.00000
  Se1 Se 0.73088 0.74997 0.96155 1.00000
  Se2 Se 0.76912 0.24997 0.03845 1.00000
  Se3 Se 0.26912 0.25003 0.03845 1.00000
  Se4 Se 0.23088 0.75003 0.96155 1.00000
  Cl1 Cl 0.19919 0.60321 0.39835 1.00000
  Cl2 Cl 0.30081 0.10321 0.60165 1.00000
  Cl3 Cl 0.80081 0.39679 0.60165 1.00000
  Cl4 Cl 0.69919 0.89679 0.39835 1.00000
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