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Mg3BN3

Alexandria ALEX

Alex-ID: agm005994248 · Space group: Cmcm (#63)

Basic Information

Formula
Mg3BN3
Alex-ID
agm005994248
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
144.07
ų
Cell a
4.2733
Å
Cell b
5.8673
Å
Cell c
5.8673
Å
α angle
101.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3BN3
Mg
6.00 · 42.9%
B
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.9428
eV/atom
Corrected total energy
-83.8359
eV
Raw total energy
-83.8359
eV

Electronic Structure

Indirect band gap
0.3029
eV
Direct band gap
0.5942
eV
DOS at Fermi level
-0.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_46_spg11

Decomposition

Mg3N2 BN

Computed at

2023-08-04 16:42:34.773821

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: agm005994248).

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 agm005994248
data_agm005994248
_cell_length_a     4.27328
_cell_length_b     5.86730
_cell_length_c     5.86728
_cell_angle_alpha  101.65700
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.07425
_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 0.25000 0.60715 0.83454 1.00000
  Mg2 Mg 0.25000 0.16547 0.39284 1.00000
  Mg3 Mg 0.25000 0.10242 0.89758 1.00000
  Mg4 Mg 0.75000 0.39285 0.16546 1.00000
  Mg5 Mg 0.75000 0.83453 0.60716 1.00000
  Mg6 Mg 0.75000 0.89758 0.10242 1.00000
  B1 B 0.75000 0.29464 0.70535 1.00000
  B2 B 0.25000 0.70536 0.29465 1.00000
  N1 N 0.75000 0.54898 0.81100 1.00000
  N2 N 0.75000 0.18899 0.45101 1.00000
  N3 N 0.75000 0.12647 0.87353 1.00000
  N4 N 0.25000 0.45102 0.18900 1.00000
  N5 N 0.25000 0.81101 0.54899 1.00000
  N6 N 0.25000 0.87353 0.12647 1.00000
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