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K2YSbO7

Alexandria ALEX

Alex-ID: agm005285445 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
K2YSbO7
Alex-ID
agm005285445
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
387.56
ų
Cell a
8.1759
Å
Cell b
8.1759
Å
Cell c
8.1759
Å
α angle
121.13
°
β angle
118.39
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2YSbO7
K
4.00 · 18.2%
Y
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.3645
eV/atom
Formation energy
-1.8596
eV/atom
Corrected total energy
-135.9065
eV
Raw total energy
-126.0745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.9884
Total magnetisation
8.0006
μB

Additional Information

Prototype ID

ABC2D7_14_spg74

Decomposition

K3SbO4 Y3SbO7 KSbO3 KO4

Computed at

2023-05-09 05:08:08.759237

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: agm005285445).

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 agm005285445
data_agm005285445
_cell_length_a     8.17586
_cell_length_b     8.17586
_cell_length_c     8.17586
_cell_angle_alpha  121.13166
_cell_angle_beta   118.38817
_cell_angle_gamma  90.43264
_cell_volume       387.55831
_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
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.38476 0.08761 0.29715 1.00000
  O2 O 0.70953 0.41239 0.29715 1.00000
  O3 O 0.68161 0.93347 0.39528 1.00000
  O4 O 0.96181 0.56653 0.74814 1.00000
  O5 O 0.96181 0.21367 0.39528 1.00000
  O6 O 0.68161 0.28633 0.74814 1.00000
  O7 O 0.31839 0.71367 0.25186 1.00000
  O8 O 0.03819 0.78633 0.60472 1.00000
  O9 O 0.03819 0.43347 0.25186 1.00000
  O10 O 0.31839 0.06653 0.60472 1.00000
  O11 O 0.88269 0.75000 0.13269 1.00000
  O12 O 0.61524 0.91239 0.70285 1.00000
  O13 O 0.29047 0.58761 0.70285 1.00000
  O14 O 0.11731 0.25000 0.86731 1.00000
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