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MnNb3Ga2N

Alexandria ALEX

Alex-ID: agm050796916 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
MnNb3Ga2N
Alex-ID
agm050796916
Elements
4
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
398.72
ų
Cell a
8.2615
Å
Cell b
8.2615
Å
Cell c
8.2615
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb3Ga2N
Mn
4.00 · 14.3%
Nb
12.00 · 42.9%
Ga
8.00 · 28.6%
N
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6634
eV/atom
Corrected total energy
-232.1341
eV
Raw total energy
-232.1341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6183
Total magnetisation
11.0043
μB

Additional Information

Prototype ID

ABC2D3_38_spg227

Decomposition

MnNb3Ga2N

Computed at

2024-09-05 02:34:14.525979

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: agm050796916).

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 agm050796916
data_agm050796916
_cell_length_a     8.26151
_cell_length_b     8.26151
_cell_length_c     8.26151
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       398.71519
_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 0.12500 0.62500 0.62500 1.00000
  Mn2 Mn 0.62500 0.12500 0.62500 1.00000
  Mn3 Mn 0.62500 0.62500 0.12500 1.00000
  Mn4 Mn 0.62500 0.62500 0.62500 1.00000
  Nb1 Nb 0.80618 0.19382 0.80618 1.00000
  Nb2 Nb 0.44382 0.44382 0.05618 1.00000
  Nb3 Nb 0.05618 0.05618 0.44382 1.00000
  Nb4 Nb 0.05618 0.44382 0.05618 1.00000
  Nb5 Nb 0.44382 0.05618 0.05618 1.00000
  Nb6 Nb 0.05618 0.44382 0.44382 1.00000
  Nb7 Nb 0.80618 0.19382 0.19382 1.00000
  Nb8 Nb 0.80618 0.80618 0.19382 1.00000
  Nb9 Nb 0.19382 0.19382 0.80618 1.00000
  Nb10 Nb 0.19382 0.80618 0.80618 1.00000
  Nb11 Nb 0.44382 0.05618 0.44382 1.00000
  Nb12 Nb 0.19382 0.80618 0.19382 1.00000
  Ga1 Ga 0.75902 0.41366 0.41366 1.00000
  Ga2 Ga 0.83634 0.49098 0.83634 1.00000
  Ga3 Ga 0.83634 0.83634 0.49098 1.00000
  Ga4 Ga 0.83634 0.83634 0.83634 1.00000
  Ga5 Ga 0.41366 0.41366 0.75902 1.00000
  Ga6 Ga 0.41366 0.41366 0.41366 1.00000
  Ga7 Ga 0.41366 0.75902 0.41366 1.00000
  Ga8 Ga 0.49098 0.83634 0.83634 1.00000
  N1 N 0.62500 0.12500 0.12500 1.00000
  N2 N 0.12500 0.62500 0.12500 1.00000
  N3 N 0.12500 0.12500 0.62500 1.00000
  N4 N 0.12500 0.12500 0.12500 1.00000
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