Navigation

HEAS Data Platform · Materials Science Database

Mn6Ga2CN

Alexandria ALEX

Alex-ID: agm005259695 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mn6Ga2CN
Alex-ID
agm005259695
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
125.10
ų
Cell a
3.0489
Å
Cell b
3.0489
Å
Cell c
13.4572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Ga2CN
Mn
6.00 · 60.0%
Ga
2.00 · 20.0%
C
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.7764
eV/atom
Formation energy
0.5356
eV/atom
Corrected total energy
-72.8960
eV
Raw total energy
-72.8960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4659
Total magnetisation
3.9939
μB

Additional Information

Prototype ID

ABC2D6_2096_spg123

Decomposition

MnGa2 Mn23C6 Mn3GaN Mn2GaC

Computed at

2023-04-21 05:33:30.961626

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: agm005259695).

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 agm005259695
data_agm005259695
_cell_length_a     3.04892
_cell_length_b     3.04892
_cell_length_c     13.45723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.09701
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.15395 1.00000
  Mn4 Mn 0.50000 0.00000 0.84605 1.00000
  Mn5 Mn 0.00000 0.50000 0.15395 1.00000
  Mn6 Mn 0.00000 0.50000 0.84605 1.00000
  Ga1 Ga 0.50000 0.50000 0.30954 1.00000
  Ga2 Ga 0.50000 0.50000 0.69046 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
Get direct link