Navigation

HEAS Data Platform · Materials Science Database

Mn6Ga2N

Alexandria ALEX

Alex-ID: agm097465713 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn6Ga2N
Alex-ID
agm097465713
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
103.88
ų
Cell a
3.8232
Å
Cell b
3.8232
Å
Cell c
7.1066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Ga2N
Mn
6.00 · 66.7%
Ga
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.1913
eV/atom
Corrected total energy
-70.7502
eV
Raw total energy
-70.7502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.6703
Total magnetisation
10.1242
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Mn3GaN MnGa Mn

Computed at

2025-04-07 03:26:58

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: agm097465713).

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 agm097465713
data_agm097465713
_cell_length_a     3.82324
_cell_length_b     3.82324
_cell_length_c     7.10657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.87794
_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 0.00000 0.00000 0.76784 1.00000
  Mn2 Mn 0.00000 0.00000 0.23216 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.00000 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  Mn6 Mn 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.75941 1.00000
  Ga2 Ga 0.50000 0.50000 0.24059 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
Get direct link