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KSr4

Alexandria ALEX

Alex-ID: agm005544652 · Space group: Fmmm (#69)

Basic Information

Formula
KSr4
Alex-ID
agm005544652
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
284.40
ų
Cell a
4.6997
Å
Cell b
4.1732
Å
Cell c
17.7031
Å
α angle
85.71
°
β angle
82.37
°
γ angle
55.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr4
K
1.00 · 20.0%
Sr
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-7.6067
eV
Raw total energy
-7.6067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_35_spg69

Decomposition

Sr K

Computed at

2023-05-29 00:20:19.511609

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: agm005544652).

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 agm005544652
data_agm005544652
_cell_length_a     4.69970
_cell_length_b     4.17323
_cell_length_c     17.70312
_cell_angle_alpha  85.71367
_cell_angle_beta   82.37225
_cell_angle_gamma  55.73115
_cell_volume       284.39686
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.60581 0.00000 0.78839 1.00000
  Sr2 Sr 0.20155 0.00000 0.59690 1.00000
  Sr3 Sr 0.79845 0.00000 0.40310 1.00000
  Sr4 Sr 0.39419 0.00000 0.21161 1.00000
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