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K3Mg2BiO6

Alexandria ALEX

Alex-ID: agm002365331 · Space group: C2/m (#12)

Basic Information

Formula
K3Mg2BiO6
Alex-ID
agm002365331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.93
ų
Cell a
6.4308
Å
Cell b
5.6666
Å
Cell c
5.6666
Å
α angle
120.06
°
β angle
98.39
°
γ angle
98.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mg2BiO6
Mg
2.00 · 16.7%
K
3.00 · 25.0%
Bi
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-2.0856
eV/atom
Corrected total energy
-65.1528
eV
Raw total energy
-60.9391
eV

Electronic Structure

Indirect band gap
1.7885
eV
Direct band gap
1.9072
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

K3BiO4 MgO

Computed at

2019-02-28 09:13:55

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: agm002365331).

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 agm002365331
data_agm002365331
_cell_length_a     6.43082
_cell_length_b     5.66656
_cell_length_c     5.66656
_cell_angle_alpha  120.06306
_cell_angle_beta   98.38705
_cell_angle_gamma  98.38716
_cell_volume       170.92589
_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
  Mg1 Mg 0.00000 0.33359 0.66641 1.00000
  Mg2 Mg 1.00000 0.66641 0.33359 1.00000
  K1 K 0.50000 0.17216 0.82785 1.00000
  K2 K 0.50000 0.82784 0.17215 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81866 0.93896 0.60966 1.00000
  O2 O 0.18362 0.73214 0.73214 1.00000
  O3 O 0.18134 0.06104 0.39034 1.00000
  O4 O 0.81866 0.60966 0.93896 1.00000
  O5 O 0.81638 0.26786 0.26786 1.00000
  O6 O 0.18134 0.39034 0.06104 1.00000
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