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Mg3Mo2RhN6

Alexandria ALEX

Alex-ID: agm044236974 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Mo2RhN6
Alex-ID
agm044236974
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.66
ų
Cell a
6.9624
Å
Cell b
6.9624
Å
Cell c
6.1604
Å
α angle
75.33
°
β angle
75.33
°
γ angle
24.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Mo2RhN6
Mg
3.00 · 25.0%
Mo
2.00 · 16.7%
Rh
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
-0.6340
eV/atom
Corrected total energy
-89.1200
eV
Raw total energy
-89.1200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9054
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Mg3MoN4 MgMoN2 Rh RhN2

Computed at

2024-08-14 19:38:29.612103

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: agm044236974).

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 agm044236974
data_agm044236974
_cell_length_a     6.96244
_cell_length_b     6.96244
_cell_length_c     6.16038
_cell_angle_alpha  75.33423
_cell_angle_beta   75.33423
_cell_angle_gamma  24.95045
_cell_volume       121.66284
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.15890 0.15890 0.64994 1.00000
  Mg3 Mg 0.84110 0.84110 0.35006 1.00000
  Mo1 Mo 0.17593 0.17593 0.13937 1.00000
  Mo2 Mo 0.82407 0.82407 0.86063 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  N1 N 0.66513 0.66513 0.39316 1.00000
  N2 N 0.33827 0.33827 0.09236 1.00000
  N3 N 0.33487 0.33487 0.60684 1.00000
  N4 N 0.98909 0.98909 0.74801 1.00000
  N5 N 0.01091 0.01091 0.25199 1.00000
  N6 N 0.66173 0.66173 0.90764 1.00000
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