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KSrSiHO4

Alexandria ALEX

Alex-ID: agm006337353 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KSrSiHO4
Alex-ID
agm006337353
Elements
5
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
228.92
ų
Cell a
7.7882
Å
Cell b
5.7332
Å
Cell c
5.8723
Å
α angle
60.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrSiHO4
K
2.00 · 12.5%
Sr
2.00 · 12.5%
Si
2.00 · 12.5%
H
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7762
eV/atom
Corrected total energy
-106.9938
eV
Raw total energy
-101.3755
eV

Electronic Structure

Indirect band gap
4.1791
eV
Direct band gap
4.1853
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCDE4_5_spg4

Decomposition

KSrSiHO4

Computed at

2024-04-07 09:29:15

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: agm006337353).

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 agm006337353
data_agm006337353
_cell_length_a     7.78820
_cell_length_b     5.73316
_cell_length_c     5.87235
_cell_angle_alpha  60.81467
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.91848
_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 0.23218 0.34487 0.28978 1.00000
  K2 K 0.73218 0.65513 0.71022 1.00000
  Sr1 Sr 0.48469 0.99517 0.99304 1.00000
  Sr2 Sr 0.98469 0.00483 0.00696 1.00000
  Si1 Si 0.24536 0.67917 0.62455 1.00000
  Si2 Si 0.74536 0.32083 0.37545 1.00000
  H1 H 0.00564 0.95489 0.53802 1.00000
  H2 H 0.50564 0.04511 0.46198 1.00000
  O1 O 0.23794 0.35310 0.79272 1.00000
  O2 O 0.73794 0.64690 0.20728 1.00000
  O3 O 0.23815 0.79575 0.30757 1.00000
  O4 O 0.73815 0.20425 0.69243 1.00000
  O5 O 0.40754 0.81056 0.70248 1.00000
  O6 O 0.90754 0.18944 0.29752 1.00000
  O7 O 0.06551 0.80400 0.69927 1.00000
  O8 O 0.56551 0.19600 0.30073 1.00000
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