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K2ErSbO6

Alexandria ALEX

Alex-ID: agm004935722 · Space group: Fm-3m (#225)

Basic Information

Formula
K2ErSbO6
Alex-ID
agm004935722
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
151.51
ų
Cell a
5.9835
Å
Cell b
5.9833
Å
Cell c
5.9864
Å
α angle
59.99
°
β angle
59.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ErSbO6
K
2.00 · 20.0%
Er
1.00 · 10.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-2.2730
eV/atom
Corrected total energy
-63.3688
eV
Raw total energy
-59.1550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.2429
Total magnetisation
2.0415
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K3SbO4 KSbO3 KO4 Er2O3

Computed at

2023-01-15 01:10:08.817701

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: agm004935722).

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 agm004935722
data_agm004935722
_cell_length_a     5.98349
_cell_length_b     5.98332
_cell_length_c     5.98641
_cell_angle_alpha  59.99032
_cell_angle_beta   59.98718
_cell_angle_gamma  89.99200
_cell_volume       151.50630
_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 0.24995 0.75006 0.50006 1.00000
  K2 K 0.75005 0.24994 0.49994 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.26392 0.73608 0.99998 1.00000
  O2 O 0.73613 0.73615 0.99981 1.00000
  O3 O 0.26399 0.26399 0.47197 1.00000
  O4 O 0.73608 0.26392 0.00002 1.00000
  O5 O 0.26387 0.26385 0.00019 1.00000
  O6 O 0.73601 0.73601 0.52803 1.00000
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