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KMg6BO7

Alexandria ALEX

Alex-ID: agm005226534 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
KMg6BO7
Alex-ID
agm005226534
Elements
4
Sites
15
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
169.82
ų
Cell a
4.4526
Å
Cell b
4.4526
Å
Cell c
8.5654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg6BO7
K
1.00 · 6.7%
Mg
6.00 · 40.0%
B
1.00 · 6.7%
O
7.00 · 46.7%

Energy & Stability

Energy above hull
0.7737
eV/atom
Formation energy
-2.0295
eV/atom
Corrected total energy
-82.4978
eV
Raw total energy
-77.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0596
Total magnetisation
0.7291
μB

Additional Information

Prototype ID

ABC6D7_19_spg99

Decomposition

KMgBO3 B6O MgO K

Computed at

2023-05-06 21:18:52.159929

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: agm005226534).

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 agm005226534
data_agm005226534
_cell_length_a     4.45263
_cell_length_b     4.45263
_cell_length_c     8.56545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.81773
_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 0.00000 0.00000 0.03697 1.00000
  Mg1 Mg 0.00000 0.00000 0.50766 1.00000
  Mg2 Mg 0.50000 0.50000 0.49360 1.00000
  Mg3 Mg 0.00000 0.50000 0.24288 1.00000
  Mg4 Mg 0.00000 0.50000 0.75766 1.00000
  Mg5 Mg 0.50000 0.00000 0.24288 1.00000
  Mg6 Mg 0.50000 0.00000 0.75766 1.00000
  B1 B 0.50000 0.50000 0.94182 1.00000
  O1 O 0.00000 0.00000 0.73515 1.00000
  O2 O 0.50000 0.50000 0.26381 1.00000
  O3 O 0.50000 0.50000 0.77975 1.00000
  O4 O 0.00000 0.50000 0.98916 1.00000
  O5 O 0.00000 0.50000 0.50592 1.00000
  O6 O 0.50000 0.00000 0.98916 1.00000
  O7 O 0.50000 0.00000 0.50592 1.00000
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