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K2Er(SeO3)2

Alexandria ALEX

Alex-ID: agm004570646 · Space group: C2/m (#12)

Basic Information

Formula
K2Er(SeO3)2
Alex-ID
agm004570646
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.77
ų
Cell a
6.2005
Å
Cell b
5.5796
Å
Cell c
7.1623
Å
α angle
107.69
°
β angle
90.00
°
γ angle
123.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Er(SeO3)2
K
2.00 · 18.2%
Er
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2518
eV/atom
Formation energy
-1.9720
eV/atom
Corrected total energy
-65.1901
eV
Raw total energy
-60.9763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.5970
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2D6_420_spg12

Decomposition

KEr(SeO3)2 K2SeO3 Er2O3 Se

Computed at

2022-06-24 15:44:53.533057

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: agm004570646).

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 agm004570646
data_agm004570646
_cell_length_a     6.20045
_cell_length_b     5.57957
_cell_length_c     7.16235
_cell_angle_alpha  107.68546
_cell_angle_beta   90.00000
_cell_angle_gamma  123.75470
_cell_volume       191.77175
_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 0.69900 0.39799 0.14128 1.00000
  K2 K 0.30100 0.60201 0.85872 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.92386 0.84772 0.76017 1.00000
  Se2 Se 0.07614 0.15228 0.23983 1.00000
  O1 O 0.75597 0.51193 0.54870 1.00000
  O2 O 0.23201 0.95563 0.25579 1.00000
  O3 O 0.27638 0.04437 0.74421 1.00000
  O4 O 0.76799 0.04437 0.74421 1.00000
  O5 O 0.72362 0.95563 0.25579 1.00000
  O6 O 0.24403 0.48807 0.45130 1.00000
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