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Mg3Bi3N5

Alexandria ALEX

Alex-ID: agm005221591 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg3Bi3N5
Alex-ID
agm005221591
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
405.36
ų
Cell a
6.1709
Å
Cell b
7.8897
Å
Cell c
8.7292
Å
α angle
98.23
°
β angle
104.24
°
γ angle
93.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Bi3N5
Mg
6.00 · 27.3%
Bi
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.3713
eV/atom
Formation energy
-0.1145
eV/atom
Corrected total energy
-114.8966
eV
Raw total energy
-114.8966
eV

Electronic Structure

Indirect band gap
0.6473
eV
Direct band gap
0.6489
eV
DOS at Fermi level
-0.2896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_117_spg2

Decomposition

Mg3N2 BiN

Computed at

2023-05-09 02:54:28.000587

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: agm005221591).

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 agm005221591
data_agm005221591
_cell_length_a     6.17087
_cell_length_b     7.88966
_cell_length_c     8.72921
_cell_angle_alpha  98.22549
_cell_angle_beta   104.23751
_cell_angle_gamma  93.86061
_cell_volume       405.36471
_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 0.89337 0.31291 0.94956 1.00000
  Mg2 Mg 0.10663 0.68709 0.05044 1.00000
  Mg3 Mg 0.72533 0.02026 0.58680 1.00000
  Mg4 Mg 0.27467 0.97974 0.41320 1.00000
  Mg5 Mg 0.12956 0.89152 0.74006 1.00000
  Mg6 Mg 0.87044 0.10848 0.25994 1.00000
  Bi1 Bi 0.77320 0.51135 0.61050 1.00000
  Bi2 Bi 0.22680 0.48865 0.38950 1.00000
  Bi3 Bi 0.63897 0.90241 0.88526 1.00000
  Bi4 Bi 0.36103 0.09759 0.11474 1.00000
  Bi5 Bi 0.72026 0.74342 0.28285 1.00000
  Bi6 Bi 0.27974 0.25658 0.71715 1.00000
  N1 N 0.99334 0.13127 0.77919 1.00000
  N2 N 0.00666 0.86873 0.22081 1.00000
  N3 N 0.85839 0.76685 0.55426 1.00000
  N4 N 0.14161 0.23315 0.44574 1.00000
  N5 N 0.85477 0.54727 0.85597 1.00000
  N6 N 0.14523 0.45273 0.14403 1.00000
  N7 N 0.41419 0.99742 0.66093 1.00000
  N8 N 0.58581 0.00258 0.33907 1.00000
  N9 N 0.32166 0.84082 0.95881 1.00000
  N10 N 0.67834 0.15918 0.04119 1.00000
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