Li8Mg7Co(BO3)8

Alexandria ALEX

Alex-ID: agm011100751 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li8Mg7Co(BO3)8

Alex-ID

agm011100751

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

469.86

Å³

Cell a

5.1736

Cell b

8.9822

Cell c

10.1132

α angle

89.00

β angle

89.42

γ angle

89.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li8Mg7Co(BO3)8

8.00 · 16.7%

7.00 · 14.6%

1.00 · 2.1%

8.00 · 16.7%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.7928

eV/atom

Corrected total energy

-340.0672

Raw total energy

-321.3383

Electronic Structure

Indirect band gap

3.0459

Direct band gap

3.0828

DOS at Fermi level

0.0000

Total magnetisation

3.0221

μB

Additional Information

Prototype ID

AB7C8D8E24_12_spg1

Decomposition

LiMgBO3 LiCoBO3

Computed at

2024-07-21 17:15:54.183609

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: agm011100751).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011100751
data_agm011100751
_cell_length_a     5.17363
_cell_length_b     8.98215
_cell_length_c     10.11316
_cell_angle_alpha  89.00347
_cell_angle_beta   89.42133
_cell_angle_gamma  89.72571
_cell_volume       469.86231
_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
  Li1 Li 0.15057 0.17326 0.66360 1.00000
  Li2 Li 0.18320 0.16264 0.16496 1.00000
  Li3 Li 0.32466 0.33210 0.41375 1.00000
  Li4 Li 0.33589 0.32716 0.91654 1.00000
  Li5 Li 0.65163 0.66991 0.66178 1.00000
  Li6 Li 0.68359 0.66276 0.16573 1.00000
  Li7 Li 0.82285 0.83351 0.41363 1.00000
  Li8 Li 0.83807 0.82588 0.91380 1.00000
  Mg1 Mg 0.17108 0.50220 0.13296 1.00000
  Mg2 Mg 0.16716 0.83730 0.63167 1.00000
  Mg3 Mg 0.32778 0.66495 0.38230 1.00000
  Mg4 Mg 0.33470 0.99593 0.88219 1.00000
  Mg5 Mg 0.67178 0.00148 0.13233 1.00000
  Mg6 Mg 0.82649 0.16708 0.38201 1.00000
  Mg7 Mg 0.83351 0.49623 0.88290 1.00000
  Co1 Co 0.66201 0.33319 0.63942 1.00000
  B1 B 0.17104 0.83086 0.12693 1.00000
  B2 B 0.16111 0.50005 0.62517 1.00000
  B3 B 0.33587 0.99814 0.37671 1.00000
  B4 B 0.32877 0.66654 0.87597 1.00000
  B5 B 0.67032 0.33121 0.12708 1.00000
  B6 B 0.66036 0.00034 0.62700 1.00000
  B7 B 0.83459 0.49834 0.37637 1.00000
  B8 B 0.83001 0.16525 0.87840 1.00000
  O1 O 0.09845 0.48874 0.34186 1.00000
  O2 O 0.09517 0.17021 0.86351 1.00000
  O3 O 0.18339 0.79351 0.84073 1.00000
  O4 O 0.20689 0.87133 0.42313 1.00000
  O5 O 0.20673 0.13233 0.36330 1.00000
  O6 O 0.20361 0.53846 0.92226 1.00000
  O7 O 0.28394 0.36374 0.61311 1.00000
  O8 O 0.29876 0.96276 0.09035 1.00000
  O9 O 0.29251 0.63059 0.59098 1.00000
  O10 O 0.31230 0.70715 0.17129 1.00000
  O11 O 0.40417 0.32488 0.11627 1.00000
  O12 O 0.40479 0.01023 0.67120 1.00000
  O13 O 0.59880 0.98922 0.34116 1.00000
  O14 O 0.59469 0.66964 0.86229 1.00000
  O15 O 0.68201 0.29280 0.84646 1.00000
  O16 O 0.70094 0.37176 0.41732 1.00000
  O17 O 0.70926 0.63442 0.36503 1.00000
  O18 O 0.70580 0.03632 0.92217 1.00000
  O19 O 0.79799 0.46351 0.09135 1.00000
  O20 O 0.78357 0.86431 0.61581 1.00000
  O21 O 0.79682 0.12973 0.58971 1.00000
  O22 O 0.81178 0.20672 0.16938 1.00000
  O23 O 0.90517 0.82413 0.11583 1.00000
  O24 O 0.90483 0.50657 0.66993 1.00000

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