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Mg2Nb3MoN6

Alexandria ALEX

Alex-ID: agm044119454 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Nb3MoN6
Alex-ID
agm044119454
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.23
ų
Cell a
5.3812
Å
Cell b
5.3812
Å
Cell c
5.3516
Å
α angle
80.44
°
β angle
80.44
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Nb3MoN6
Mg
2.00 · 16.7%
Nb
3.00 · 25.0%
Mo
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-1.0580
eV/atom
Corrected total energy
-104.6406
eV
Raw total energy
-104.6406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9198
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Mg2NbN3 MgMoN2 NbN

Computed at

2024-08-14 19:22:00.823372

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: agm044119454).

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 agm044119454
data_agm044119454
_cell_length_a     5.38118
_cell_length_b     5.38118
_cell_length_c     5.35162
_cell_angle_alpha  80.44107
_cell_angle_beta   80.44107
_cell_angle_gamma  120.23325
_cell_volume       126.23367
_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 0.66504 0.33496 0.50000 1.00000
  Mg2 Mg 0.33496 0.66504 0.50000 1.00000
  Nb1 Nb 0.82510 0.17490 0.00000 1.00000
  Nb2 Nb 0.17490 0.82510 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  N1 N 0.57939 0.91796 0.74044 1.00000
  N2 N 0.74710 0.74710 0.24331 1.00000
  N3 N 0.42061 0.08204 0.25956 1.00000
  N4 N 0.91796 0.57939 0.74044 1.00000
  N5 N 0.25290 0.25290 0.75669 1.00000
  N6 N 0.08204 0.42061 0.25956 1.00000
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