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Mg2Br3N2

Alexandria ALEX

Alex-ID: agm005556643 · Space group: P-1 (#2)

Basic Information

Formula
Mg2Br3N2
Alex-ID
agm005556643
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.15
ų
Cell a
3.9594
Å
Cell b
6.7780
Å
Cell c
7.7012
Å
α angle
91.21
°
β angle
59.74
°
γ angle
73.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Br3N2
Mg
2.00 · 28.6%
Br
3.00 · 42.9%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-0.9479
eV/atom
Corrected total energy
-30.7483
eV
Raw total energy
-30.7482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2109
eV
DOS at Fermi level
1.7351
Total magnetisation
1.0084
μB

Additional Information

Prototype ID

A2B2C3_641_spg2

Decomposition

Mg3N2 Mg(BrN)2 MgBr2

Computed at

2023-06-09 13:08:05.286348

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: agm005556643).

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 agm005556643
data_agm005556643
_cell_length_a     3.95938
_cell_length_b     6.77798
_cell_length_c     7.70124
_cell_angle_alpha  91.20710
_cell_angle_beta   59.73942
_cell_angle_gamma  73.80826
_cell_volume       168.14870
_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 0.00323 0.25792 0.85736 1.00000
  Mg2 Mg 0.99677 0.74208 0.14264 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.52084 0.50184 0.23528 1.00000
  Br3 Br 0.47916 0.49816 0.76472 1.00000
  N1 N 0.61838 0.92239 0.44043 1.00000
  N2 N 0.38162 0.07761 0.55957 1.00000
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