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K3HoEr2O6

Alexandria ALEX

Alex-ID: agm035040887 · Space group: C2/m (#12)

Basic Information

Formula
K3HoEr2O6
Alex-ID
agm035040887
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.44
ų
Cell a
8.1775
Å
Cell b
8.1775
Å
Cell c
7.4149
Å
α angle
71.51
°
β angle
71.51
°
γ angle
24.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HoEr2O6
K
3.00 · 25.0%
Ho
1.00 · 8.3%
Er
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-3.1431
eV/atom
Corrected total energy
-84.4777
eV
Raw total energy
-80.2640
eV

Electronic Structure

Indirect band gap
3.9851
eV
Direct band gap
3.9851
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

KHoO2 KErO2

Computed at

2024-11-08 13:04:13.616985

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: agm035040887).

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 agm035040887
data_agm035040887
_cell_length_a     8.17750
_cell_length_b     8.17750
_cell_length_c     7.41492
_cell_angle_alpha  71.51158
_cell_angle_beta   71.51158
_cell_angle_gamma  24.35715
_cell_volume       193.43833
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.16684 0.16684 0.16697 1.00000
  K3 K 0.83316 0.83316 0.83303 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.16686 0.16686 0.66630 1.00000
  Er2 Er 0.83314 0.83314 0.33370 1.00000
  O1 O 0.65253 0.65253 0.87907 1.00000
  O2 O 0.31855 0.31855 0.54649 1.00000
  O3 O 0.34747 0.34747 0.12093 1.00000
  O4 O 0.98501 0.98501 0.21442 1.00000
  O5 O 0.01499 0.01499 0.78558 1.00000
  O6 O 0.68145 0.68145 0.45351 1.00000
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