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KSr2Cl4

Alexandria ALEX

Alex-ID: agm096475693 · Space group: Pm (#6)

Basic Information

Formula
KSr2Cl4
Alex-ID
agm096475693
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
326.76
ų
Cell a
9.9140
Å
Cell b
4.5165
Å
Cell c
7.7882
Å
α angle
90.00
°
β angle
110.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr2Cl4
K
1.00 · 14.3%
Sr
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-2.3755
eV/atom
Corrected total energy
-26.1249
eV
Raw total energy
-26.1249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_136_spg10

Decomposition

K2SrCl4 SrCl2 Sr

Computed at

2025-04-10 16:20:35

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: agm096475693).

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 agm096475693
data_agm096475693
_cell_length_a     9.91404
_cell_length_b     4.51646
_cell_length_c     7.78819
_cell_angle_alpha  90.00000
_cell_angle_beta   110.44467
_cell_angle_gamma  90.00000
_cell_volume       326.76063
_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
  K1 K 0.49938 0.50000 0.02701 1.00000
  Sr1 Sr 0.98739 0.50000 0.98886 1.00000
  Sr2 Sr 0.01100 0.00000 0.50106 1.00000
  Cl1 Cl 0.14236 0.00000 0.21794 1.00000
  Cl2 Cl 0.15661 0.50000 0.73885 1.00000
  Cl3 Cl 0.85344 0.50000 0.27461 1.00000
  Cl4 Cl 0.84981 0.00000 0.75166 1.00000
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