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KSr

Alexandria ALEX

Alex-ID: agm004465613 · Space group: Pmmn (#59)

Basic Information

Formula
KSr
Alex-ID
agm004465613
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
740.10
ų
Cell a
4.6781
Å
Cell b
7.4141
Å
Cell c
21.3381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr
K
6.00 · 50.0%
Sr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
0.1099
eV/atom
Corrected total energy
-15.4318
eV
Raw total energy
-15.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0447
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2430_spg187

Decomposition

Sr K

Computed at

2022-05-30 08:01:50.549259

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: agm004465613).

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 agm004465613
data_agm004465613
_cell_length_a     4.67814
_cell_length_b     7.41412
_cell_length_c     21.33810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       740.09688
_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 0.99322 0.66667 1.00000
  K2 K 0.50000 0.00678 0.83333 1.00000
  K3 K 0.50000 0.00678 0.16667 1.00000
  K4 K 0.00000 0.99322 0.33333 1.00000
  K5 K 0.00000 0.01373 0.00000 1.00000
  K6 K 0.50000 0.98627 0.50000 1.00000
  Sr1 Sr 0.00000 0.50665 0.83333 1.00000
  Sr2 Sr 0.50000 0.49335 0.66667 1.00000
  Sr3 Sr 0.50000 0.49335 0.33333 1.00000
  Sr4 Sr 0.00000 0.50665 0.16667 1.00000
  Sr5 Sr 0.00000 0.48706 0.50000 1.00000
  Sr6 Sr 0.50000 0.51294 0.00000 1.00000
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