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MgRuN2

Alexandria ALEX

Alex-ID: agm005246524 · Space group: Pna2_1 (#33)

Basic Information

Formula
MgRuN2
Alex-ID
agm005246524
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
203.83
ų
Cell a
5.3723
Å
Cell b
5.7826
Å
Cell c
6.5613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgRuN2
Mg
4.00 · 25.0%
Ru
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.2709
eV/atom
Corrected total energy
-111.4358
eV
Raw total energy
-111.4358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1020
eV
DOS at Fermi level
3.3834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

Mg3N2 RuN2 Ru

Computed at

2023-05-07 07:49:44.465236

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: agm005246524).

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 agm005246524
data_agm005246524
_cell_length_a     5.37233
_cell_length_b     5.78262
_cell_length_c     6.56129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.83394
_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 0.99852 0.59386 0.87518 1.00000
  Mg2 Mg 0.49852 0.40614 0.12482 1.00000
  Mg3 Mg 0.49852 0.90614 0.37518 1.00000
  Mg4 Mg 0.99852 0.09386 0.62482 1.00000
  Ru1 Ru 0.01104 0.57153 0.36026 1.00000
  Ru2 Ru 0.51104 0.42847 0.63974 1.00000
  Ru3 Ru 0.51104 0.92847 0.86026 1.00000
  Ru4 Ru 0.01104 0.07153 0.13974 1.00000
  N1 N 0.36528 0.56641 0.39327 1.00000
  N2 N 0.86528 0.43359 0.60673 1.00000
  N3 N 0.86528 0.93359 0.89327 1.00000
  N4 N 0.36528 0.06641 0.10673 1.00000
  N5 N 0.39516 0.60893 0.87124 1.00000
  N6 N 0.89516 0.39107 0.12876 1.00000
  N7 N 0.89516 0.89107 0.37124 1.00000
  N8 N 0.39516 0.10893 0.62876 1.00000
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