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HEAS Data Platform · Materials Science Database

KMg6BO7

Alexandria ALEX

Alex-ID: agm005233142 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
KMg6BO7
Alex-ID
agm005233142
Elements
4
Sites
15
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
173.76
ų
Cell a
4.6915
Å
Cell b
4.6915
Å
Cell c
7.8946
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
0.5752
eV/atom
Formation energy
-2.2280
eV/atom
Corrected total energy
-85.4754
eV
Raw total energy
-80.5594
eV

Electronic Structure

Indirect band gap
1.5137
eV
Direct band gap
2.6315
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D7_17_spg99

Decomposition

KMgBO3 B6O MgO K

Computed at

2023-05-06 21:19:54.188490

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: agm005233142).

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 agm005233142
data_agm005233142
_cell_length_a     4.69150
_cell_length_b     4.69150
_cell_length_c     7.89462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.76197
_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 0.00874 1.00000
  Mg1 Mg 0.50000 0.50000 0.00500 1.00000
  Mg2 Mg 0.50000 0.50000 0.50481 1.00000
  Mg3 Mg 0.00000 0.50000 0.26288 1.00000
  Mg4 Mg 0.00000 0.50000 0.74812 1.00000
  Mg5 Mg 0.50000 0.00000 0.26288 1.00000
  Mg6 Mg 0.50000 0.00000 0.74812 1.00000
  B1 B 0.00000 0.00000 0.50242 1.00000
  O1 O 0.00000 0.00000 0.67694 1.00000
  O2 O 0.50000 0.50000 0.25463 1.00000
  O3 O 0.50000 0.50000 0.75521 1.00000
  O4 O 0.00000 0.50000 0.00637 1.00000
  O5 O 0.00000 0.50000 0.50376 1.00000
  O6 O 0.50000 0.00000 0.00637 1.00000
  O7 O 0.50000 0.00000 0.50376 1.00000
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