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MgMn(MoN2)2

Alexandria ALEX

Alex-ID: agm019686702 · Space group: Cmcm (#63)

Basic Information

Formula
MgMn(MoN2)2
Alex-ID
agm019686702
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
163.09
ų
Cell a
5.4344
Å
Cell b
5.4344
Å
Cell c
10.8525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn(MoN2)2
Mg
2.00 · 12.5%
Mn
2.00 · 12.5%
Mo
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
-0.5504
eV/atom
Corrected total energy
-137.2790
eV
Raw total energy
-137.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.8756
Total magnetisation
0.1894
μB

Additional Information

Prototype ID

ABC2D4_340_spg63

Decomposition

MnMoN2 MgMoN2

Computed at

2024-10-14 21:48:05.881029

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: agm019686702).

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 agm019686702
data_agm019686702
_cell_length_a     5.43444
_cell_length_b     5.43444
_cell_length_c     10.85249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.41288
_cell_volume       163.09009
_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 0.38918 0.61082 0.75000 1.00000
  Mg2 Mg 0.61082 0.38918 0.25000 1.00000
  Mn1 Mn 0.66169 0.33831 0.75000 1.00000
  Mn2 Mn 0.33831 0.66169 0.25000 1.00000
  Mo1 Mo 0.13145 0.86855 0.56125 1.00000
  Mo2 Mo 0.86855 0.13145 0.06125 1.00000
  Mo3 Mo 0.86855 0.13145 0.43875 1.00000
  Mo4 Mo 0.13145 0.86855 0.93875 1.00000
  N1 N 0.22173 0.77827 0.11497 1.00000
  N2 N 0.77827 0.22173 0.61497 1.00000
  N3 N 0.77827 0.22173 0.88503 1.00000
  N4 N 0.22173 0.77827 0.38503 1.00000
  N5 N 0.50000 0.50000 0.50000 1.00000
  N6 N 0.50000 0.50000 0.00000 1.00000
  N7 N 0.03835 0.96165 0.75000 1.00000
  N8 N 0.96165 0.03835 0.25000 1.00000
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