Mg3(BO3)2

Alexandria ALEX

Alex-ID: agm003228741 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula

Mg3(BO3)2

Alex-ID

agm003228741

Elements

Sites

Space group

Pnnm (#58)

Crystal system

orthorhombic

Volume

210.92

Å³

Cell a

4.5421

Cell b

5.4566

Cell c

8.5102

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3(BO3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.0400

eV/atom

Corrected total energy

-162.6554

Raw total energy

-154.2279

Electronic Structure

Indirect band gap

5.1529

Direct band gap

5.4509

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_1_spg58

Decomposition

Mg3(BO3)2

Computed at

2021-12-09 21:24:19.363148

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: agm003228741).

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 agm003228741
data_agm003228741
_cell_length_a     4.54210
_cell_length_b     5.45658
_cell_length_c     8.51020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.91959
_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 0.50000 0.81313 1.00000
  Mg2 Mg 0.50000 0.00000 0.68687 1.00000
  Mg3 Mg 0.00000 0.50000 0.18687 1.00000
  Mg4 Mg 0.50000 0.00000 0.31313 1.00000
  Mg5 Mg 0.50000 0.50000 0.50000 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  B1 B 0.04555 0.24448 0.50000 1.00000
  B2 B 0.45445 0.74448 0.00000 1.00000
  B3 B 0.95445 0.75552 0.50000 1.00000
  B4 B 0.54555 0.25552 0.00000 1.00000
  O1 O 0.29884 0.79542 0.13863 1.00000
  O2 O 0.79884 0.70458 0.36137 1.00000
  O3 O 0.29884 0.79542 0.86137 1.00000
  O4 O 0.70116 0.20458 0.86137 1.00000
  O5 O 0.79884 0.70458 0.63863 1.00000
  O6 O 0.20116 0.29542 0.63863 1.00000
  O7 O 0.25081 0.32067 0.00000 1.00000
  O8 O 0.75081 0.17933 0.50000 1.00000
  O9 O 0.24919 0.82067 0.50000 1.00000
  O10 O 0.74919 0.67933 0.00000 1.00000
  O11 O 0.70116 0.20458 0.13863 1.00000
  O12 O 0.20116 0.29542 0.36137 1.00000

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