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K3Bi5(AsO4)6

Alexandria ALEX

Alex-ID: agm017292398 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K3Bi5(AsO4)6
Alex-ID
agm017292398
Elements
4
Sites
76
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,207.72
ų
Cell a
9.9270
Å
Cell b
9.9270
Å
Cell c
19.7669
Å
α angle
67.50
°
β angle
67.50
°
γ angle
42.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Bi5(AsO4)6
K
6.00 · 7.9%
Bi
10.00 · 13.2%
As
12.00 · 15.8%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.8597
eV/atom
Corrected total energy
-480.5487
eV
Raw total energy
-446.8388
eV

Electronic Structure

Indirect band gap
3.5147
eV
Direct band gap
3.5533
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6D24_3_spg15

Decomposition

BiAsO4 K3Bi2(AsO4)3

Computed at

2024-10-01 07:09:34.159294

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: agm017292398).

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 agm017292398
data_agm017292398
_cell_length_a     9.92702
_cell_length_b     9.92702
_cell_length_c     19.76695
_cell_angle_alpha  67.50004
_cell_angle_beta   67.50004
_cell_angle_gamma  42.85341
_cell_volume       1207.72160
_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 0.68746 0.31254 0.25000 1.00000
  K2 K 0.31254 0.68746 0.75000 1.00000
  K3 K 0.68137 0.47168 0.42983 1.00000
  K4 K 0.47168 0.68137 0.92983 1.00000
  K5 K 0.31863 0.52832 0.57017 1.00000
  K6 K 0.52832 0.31863 0.07017 1.00000
  Bi1 Bi 0.96973 0.75945 0.96794 1.00000
  Bi2 Bi 0.61260 0.83799 0.20379 1.00000
  Bi3 Bi 0.83799 0.61260 0.70379 1.00000
  Bi4 Bi 0.38740 0.16201 0.79621 1.00000
  Bi5 Bi 0.75945 0.96973 0.46794 1.00000
  Bi6 Bi 0.03027 0.24055 0.03206 1.00000
  Bi7 Bi 0.24055 0.03027 0.53206 1.00000
  Bi8 Bi 0.84663 0.15337 0.75000 1.00000
  Bi9 Bi 0.15337 0.84663 0.25000 1.00000
  Bi10 Bi 0.16201 0.38740 0.29621 1.00000
  As1 As 0.99054 0.15248 0.88177 1.00000
  As2 As 0.11395 0.32192 0.14889 1.00000
  As3 As 0.67808 0.88605 0.35111 1.00000
  As4 As 0.27799 0.45851 0.40985 1.00000
  As5 As 0.32192 0.11395 0.64889 1.00000
  As6 As 0.88605 0.67808 0.85111 1.00000
  As7 As 0.84752 0.00946 0.61823 1.00000
  As8 As 0.72201 0.54149 0.59015 1.00000
  As9 As 0.45851 0.27799 0.90985 1.00000
  As10 As 0.15248 0.99054 0.38177 1.00000
  As11 As 0.00946 0.84752 0.11823 1.00000
  As12 As 0.54149 0.72201 0.09015 1.00000
  O1 O 0.35629 0.87841 0.03861 1.00000
  O2 O 0.87841 0.35629 0.53861 1.00000
  O3 O 0.93557 0.05749 0.38218 1.00000
  O4 O 0.45785 0.70310 0.18694 1.00000
  O5 O 0.52097 0.30305 0.42282 1.00000
  O6 O 0.29690 0.54215 0.31306 1.00000
  O7 O 0.65527 0.79824 0.08616 1.00000
  O8 O 0.74180 0.13799 0.53923 1.00000
  O9 O 0.67870 0.14896 0.68965 1.00000
  O10 O 0.14896 0.67870 0.18965 1.00000
  O11 O 0.89126 0.58519 0.94413 1.00000
  O12 O 0.17720 0.06561 0.66231 1.00000
  O13 O 0.18734 0.34056 0.67293 1.00000
  O14 O 0.07245 0.22335 0.36460 1.00000
  O15 O 0.47903 0.69695 0.57718 1.00000
  O16 O 0.94251 0.06443 0.11782 1.00000
  O17 O 0.93439 0.82280 0.83769 1.00000
  O18 O 0.10874 0.41481 0.05587 1.00000
  O19 O 0.25820 0.86201 0.46077 1.00000
  O20 O 0.06561 0.17720 0.16231 1.00000
  O21 O 0.77665 0.92755 0.13540 1.00000
  O22 O 0.50373 0.05525 0.29163 1.00000
  O23 O 0.30305 0.52097 0.92282 1.00000
  O24 O 0.70310 0.45785 0.68694 1.00000
  O25 O 0.34056 0.18734 0.17293 1.00000
  O26 O 0.05749 0.93557 0.88218 1.00000
  O27 O 0.85104 0.32130 0.81035 1.00000
  O28 O 0.82280 0.93439 0.33769 1.00000
  O29 O 0.81266 0.65944 0.32707 1.00000
  O30 O 0.94475 0.49627 0.20837 1.00000
  O31 O 0.20176 0.34473 0.41384 1.00000
  O32 O 0.79824 0.65527 0.58616 1.00000
  O33 O 0.58519 0.89126 0.44413 1.00000
  O34 O 0.49627 0.94475 0.70837 1.00000
  O35 O 0.13799 0.74180 0.03923 1.00000
  O36 O 0.54215 0.29690 0.81306 1.00000
  O37 O 0.12159 0.64371 0.46139 1.00000
  O38 O 0.22335 0.07245 0.86460 1.00000
  O39 O 0.69695 0.47903 0.07718 1.00000
  O40 O 0.86201 0.25820 0.96077 1.00000
  O41 O 0.64371 0.12159 0.96139 1.00000
  O42 O 0.92755 0.77665 0.63540 1.00000
  O43 O 0.06443 0.94251 0.61782 1.00000
  O44 O 0.41481 0.10874 0.55587 1.00000
  O45 O 0.65944 0.81266 0.82707 1.00000
  O46 O 0.05525 0.50373 0.79163 1.00000
  O47 O 0.32130 0.85104 0.31035 1.00000
  O48 O 0.34473 0.20176 0.91384 1.00000
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