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K2Ho(AsO3)2

Alexandria ALEX

Alex-ID: agm004572020 · Space group: C2/m (#12)

Basic Information

Formula
K2Ho(AsO3)2
Alex-ID
agm004572020
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.76
ų
Cell a
5.9744
Å
Cell b
5.7663
Å
Cell c
7.1929
Å
α angle
111.89
°
β angle
90.00
°
γ angle
121.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ho(AsO3)2
K
2.00 · 18.2%
Ho
1.00 · 9.1%
As
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-2.3200
eV/atom
Corrected total energy
-71.3516
eV
Raw total energy
-67.1378
eV

Electronic Structure

Indirect band gap
0.1064
eV
Direct band gap
0.5109
eV
DOS at Fermi level
1.4927
Total magnetisation
1.0163
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

K3Ho(AsO3)2 HoAsO4 KAsO2

Computed at

2022-06-24 14:14:39.365688

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: agm004572020).

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 agm004572020
data_agm004572020
_cell_length_a     5.97440
_cell_length_b     5.76631
_cell_length_c     7.19292
_cell_angle_alpha  111.89031
_cell_angle_beta   90.00000
_cell_angle_gamma  121.20108
_cell_volume       190.76059
_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 0.70859 0.41718 0.17570 1.00000
  K2 K 0.29141 0.58282 0.82430 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  As1 As 0.93402 0.86803 0.77947 1.00000
  As2 As 0.06598 0.13197 0.22053 1.00000
  O1 O 0.74790 0.49579 0.58480 1.00000
  O2 O 0.20815 0.94382 0.25642 1.00000
  O3 O 0.26433 0.05618 0.74358 1.00000
  O4 O 0.79185 0.05618 0.74358 1.00000
  O5 O 0.73567 0.94382 0.25642 1.00000
  O6 O 0.25210 0.50421 0.41520 1.00000
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