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Mn2GaN

Alexandria ALEX

Alex-ID: agm002104151 · Space group: Ima2 (#46)

Basic Information

Formula
Mn2GaN
Alex-ID
agm002104151
Elements
3
Sites
8
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
90.81
ų
Cell a
5.0248
Å
Cell b
5.0237
Å
Cell c
5.0248
Å
α angle
62.50
°
β angle
59.34
°
γ angle
91.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2GaN
Mn
4.00 · 50.0%
Ga
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.2455
eV/atom
Corrected total energy
-60.6062
eV
Raw total energy
-60.6062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.9498
Total magnetisation
5.4660
μB

Additional Information

Prototype ID

ABC2_411_spg46

Decomposition

Mn3GaN GaN

Computed at

2021-11-14 21:50:18

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: agm002104151).

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 agm002104151
data_agm002104151
_cell_length_a     5.02484
_cell_length_b     5.02372
_cell_length_c     5.02482
_cell_angle_alpha  62.49621
_cell_angle_beta   59.34476
_cell_angle_gamma  91.63226
_cell_volume       90.80982
_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
  Mn1 Mn 0.08783 0.19244 0.43253 1.00000
  Mn2 Mn 0.88249 0.63608 0.58193 1.00000
  Mn3 Mn 0.49485 0.74884 0.08153 1.00000
  Mn4 Mn 0.08790 0.69244 0.93249 1.00000
  Ga1 Ga 0.55282 0.27037 0.54505 1.00000
  Ga2 Ga 0.89755 0.11466 0.04537 1.00000
  N1 N 0.28580 0.87948 0.42163 1.00000
  N2 N 0.41182 0.50553 0.92163 1.00000
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