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MgCo12(BO5)4

Alexandria ALEX

Alex-ID: agm005282533 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
MgCo12(BO5)4
Alex-ID
agm005282533
Elements
4
Sites
37
Space group
Pm (#6)
Crystal system
monoclinic
Volume
361.33
ų
Cell a
3.0362
Å
Cell b
9.4092
Å
Cell c
12.6608
Å
α angle
87.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo12(BO5)4
Mg
1.00 · 2.7%
Co
12.00 · 32.4%
B
4.00 · 10.8%
O
20.00 · 54.1%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-1.7457
eV/atom
Corrected total energy
-277.5465
eV
Raw total energy
-241.0127
eV

Electronic Structure

Indirect band gap
1.0725
eV
Direct band gap
1.1587
eV
DOS at Fermi level
-0.0066
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB4C12D20_2_spg6

Decomposition

Mg2B2O5 CoO Co4B6O13 Co3O4

Computed at

2024-11-11 19:00:09

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: agm005282533).

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 agm005282533
data_agm005282533
_cell_length_a     3.03615
_cell_length_b     9.40925
_cell_length_c     12.66079
_cell_angle_alpha  87.42395
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.32705
_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 0.31578 0.45400 1.00000
  Co1 Co 0.50000 0.75516 0.37416 1.00000
  Co2 Co 0.50000 0.23840 0.64840 1.00000
  Co3 Co 0.50000 0.25134 0.10422 1.00000
  Co4 Co 0.50000 0.74498 0.89227 1.00000
  Co5 Co 0.00000 0.98420 0.21217 1.00000
  Co6 Co 0.00000 0.00061 0.78106 1.00000
  Co7 Co 0.00000 0.50313 0.25952 1.00000
  Co8 Co 0.00000 0.50886 0.73593 1.00000
  Co9 Co 0.00000 0.98622 0.50209 1.00000
  Co10 Co 0.00000 0.49938 0.00108 1.00000
  Co11 Co 0.50000 0.54649 0.51883 1.00000
  Co12 Co 0.50000 0.00011 0.99620 1.00000
  B1 B 0.50000 0.72527 0.12844 1.00000
  B2 B 0.50000 0.27597 0.87072 1.00000
  B3 B 0.50000 0.21071 0.33150 1.00000
  B4 B 0.50000 0.77860 0.65516 1.00000
  O1 O 0.50000 0.87156 0.13096 1.00000
  O2 O 0.50000 0.12949 0.86293 1.00000
  O3 O 0.50000 0.35992 0.33837 1.00000
  O4 O 0.50000 0.63138 0.66052 1.00000
  O5 O 0.50000 0.84958 0.55757 1.00000
  O6 O 0.50000 0.15066 0.43520 1.00000
  O7 O 0.50000 0.34463 0.96603 1.00000
  O8 O 0.50000 0.65383 0.03482 1.00000
  O9 O 0.50000 0.64660 0.22395 1.00000
  O10 O 0.50000 0.36057 0.77889 1.00000
  O11 O 0.50000 0.14378 0.24050 1.00000
  O12 O 0.50000 0.84676 0.75062 1.00000
  O13 O 0.00000 0.58927 0.41521 1.00000
  O14 O 0.00000 0.39884 0.58918 1.00000
  O15 O 0.00000 0.12009 0.07476 1.00000
  O16 O 0.00000 0.87716 0.92012 1.00000
  O17 O 0.00000 0.89379 0.35690 1.00000
  O18 O 0.00000 0.10490 0.63871 1.00000
  O19 O 0.00000 0.37814 0.13414 1.00000
  O20 O 0.00000 0.61670 0.86930 1.00000
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