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KSrO4

Alexandria ALEX

Alex-ID: agm030831259 · Space group: P1 (#1)

Basic Information

Formula
KSrO4
Alex-ID
agm030831259
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
312.57
ų
Cell a
6.8150
Å
Cell b
7.2393
Å
Cell c
7.7114
Å
α angle
67.49
°
β angle
65.63
°
γ angle
70.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrO4
K
3.00 · 16.7%
Sr
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.7987
eV/atom
Corrected total energy
-100.2504
eV
Raw total energy
-91.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.9604
Total magnetisation
3.0852
μB

Additional Information

Prototype ID

ABC4_4591_spg1

Decomposition

KSr2O6 K2O3 KO4

Computed at

2025-02-18 10:38:49

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: agm030831259).

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 agm030831259
data_agm030831259
_cell_length_a     6.81500
_cell_length_b     7.23932
_cell_length_c     7.71139
_cell_angle_alpha  67.48505
_cell_angle_beta   65.63116
_cell_angle_gamma  70.13064
_cell_volume       312.57210
_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 0.71458 0.63123 0.54246 1.00000
  K2 K 0.41141 0.32819 0.39776 1.00000
  K3 K 0.84702 0.20085 0.95357 1.00000
  Sr1 Sr 0.43231 0.91529 0.92879 1.00000
  Sr2 Sr 0.12186 0.94094 0.45065 1.00000
  Sr3 Sr 0.00052 0.62353 0.02808 1.00000
  O1 O 0.21139 0.02324 0.69659 1.00000
  O2 O 0.99772 0.33151 0.35288 1.00000
  O3 O 0.19307 0.68414 0.24689 1.00000
  O4 O 0.47630 0.30503 0.74448 1.00000
  O5 O 0.82689 0.79913 0.74814 1.00000
  O6 O 0.48752 0.03220 0.19035 1.00000
  O7 O 0.86074 0.28211 0.28920 1.00000
  O8 O 0.29448 0.80122 0.73183 1.00000
  O9 O 0.27906 0.31410 0.89245 1.00000
  O10 O 0.03292 0.86719 0.18959 1.00000
  O11 O 0.55914 0.81564 0.23773 1.00000
  O12 O 0.75309 0.60445 0.87857 1.00000
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