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MgBi2N

Alexandria ALEX

Alex-ID: agm002859005 · Space group: I-42d (#122)

Basic Information

Formula
MgBi2N
Alex-ID
agm002859005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
194.67
ų
Cell a
7.6852
Å
Cell b
7.6852
Å
Cell c
6.3557
Å
α angle
52.80
°
β angle
52.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBi2N
Mg
2.00 · 25.0%
Bi
4.00 · 50.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8583
eV/atom
Formation energy
0.4576
eV/atom
Corrected total energy
-30.9575
eV
Raw total energy
-30.9575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Mg3N2 BiN Bi

Computed at

2016-03-17 12:02:08

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: agm002859005).

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 agm002859005
data_agm002859005
_cell_length_a     7.68522
_cell_length_b     7.68522
_cell_length_c     6.35573
_cell_angle_alpha  52.80072
_cell_angle_beta   52.80072
_cell_angle_gamma  90.00000
_cell_volume       194.67441
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.52814 0.12500 0.25000 1.00000
  Bi2 Bi 0.22186 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.47186 0.75000 1.00000
  Bi4 Bi 0.87500 0.77814 0.75000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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