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KPrHoBiO6

Alexandria ALEX

Alex-ID: agm011667289 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
KPrHoBiO6
Alex-ID
agm011667289
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
305.24
ų
Cell a
6.1093
Å
Cell b
5.9173
Å
Cell c
10.2937
Å
α angle
55.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPrHoBiO6
K
2.00 · 10.0%
Pr
2.00 · 10.0%
Ho
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-2.7293
eV/atom
Corrected total energy
-142.7749
eV
Raw total energy
-134.3474
eV

Electronic Structure

Indirect band gap
1.5707
eV
Direct band gap
1.5758
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Pr3BiO7 K3BiO4 KBiO3 Ho2O3

Computed at

2024-05-05 02:01:19.784207

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: agm011667289).

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 agm011667289
data_agm011667289
_cell_length_a     6.10928
_cell_length_b     5.91726
_cell_length_c     10.29372
_cell_angle_alpha  55.11114
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.23658
_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 0.22996 0.25494 0.74871 1.00000
  K2 K 0.77004 0.25494 0.24871 1.00000
  Pr1 Pr 0.31354 0.72852 0.24851 1.00000
  Pr2 Pr 0.68646 0.72852 0.74851 1.00000
  Ho1 Ho 0.23634 0.99787 0.49892 1.00000
  Ho2 Ho 0.76365 0.99787 0.99892 1.00000
  Bi1 Bi 0.75693 0.49844 0.49996 1.00000
  Bi2 Bi 0.24307 0.49844 0.99996 1.00000
  O1 O 0.77144 0.13122 0.74159 1.00000
  O2 O 0.22856 0.13122 0.24159 1.00000
  O3 O 0.70473 0.80919 0.25425 1.00000
  O4 O 0.29527 0.80919 0.75425 1.00000
  O5 O 0.93759 0.73898 0.56036 1.00000
  O6 O 0.06241 0.73898 0.06036 1.00000
  O7 O 0.51741 0.28116 0.45741 1.00000
  O8 O 0.48259 0.28116 0.95741 1.00000
  O9 O 0.48992 0.68162 0.54779 1.00000
  O10 O 0.51008 0.68162 0.04779 1.00000
  O11 O 0.05282 0.37806 0.44249 1.00000
  O12 O 0.94718 0.37806 0.94249 1.00000
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