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KSr

Alexandria ALEX

Alex-ID: agm004465614 · Space group: I4_1/amd (#141)

Basic Information

Formula
KSr
Alex-ID
agm004465614
Elements
2
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
986.25
ų
Cell a
8.7549
Å
Cell b
8.7549
Å
Cell c
12.8671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr
K
8.00 · 50.0%
Sr
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
0.1089
eV/atom
Corrected total energy
-20.5909
eV
Raw total energy
-20.5909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
16.6013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2614_spg227

Decomposition

Sr K

Computed at

2022-05-30 08:11:18.707088

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: agm004465614).

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 agm004465614
data_agm004465614
_cell_length_a     8.75494
_cell_length_b     8.75494
_cell_length_c     12.86714
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       986.25273
_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 0.25000 0.12500 1.00000
  K2 K 0.00000 0.75000 0.12500 1.00000
  K3 K 0.75000 0.00000 0.87500 1.00000
  K4 K 0.75000 0.50000 0.37500 1.00000
  K5 K 0.25000 0.50000 0.37500 1.00000
  K6 K 0.25000 0.00000 0.87500 1.00000
  K7 K 0.50000 0.75000 0.62500 1.00000
  K8 K 0.50000 0.25000 0.62500 1.00000
  Sr1 Sr 0.00000 0.25000 0.62500 1.00000
  Sr2 Sr 0.00000 0.75000 0.62500 1.00000
  Sr3 Sr 0.75000 0.00000 0.37500 1.00000
  Sr4 Sr 0.75000 0.50000 0.87500 1.00000
  Sr5 Sr 0.25000 0.50000 0.87500 1.00000
  Sr6 Sr 0.25000 0.00000 0.37500 1.00000
  Sr7 Sr 0.50000 0.75000 0.12500 1.00000
  Sr8 Sr 0.50000 0.25000 0.12500 1.00000
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