Navigation

HEAS Data Platform · Materials Science Database

Mg4RuN4

Alexandria ALEX

Alex-ID: agm005235060 · Space group: P-1 (#2)

Basic Information

Formula
Mg4RuN4
Alex-ID
agm005235060
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.43
ų
Cell a
5.4208
Å
Cell b
5.4389
Å
Cell c
8.1095
Å
α angle
106.11
°
β angle
87.24
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4RuN4
Mg
8.00 · 44.4%
Ru
2.00 · 11.1%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.5284
eV/atom
Corrected total energy
-104.4395
eV
Raw total energy
-104.4395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1239
eV
DOS at Fermi level
3.9801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_14_spg2

Decomposition

Mg3N2 RuN2 Ru

Computed at

2023-05-07 15:29:17.238531

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: agm005235060).

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 agm005235060
data_agm005235060
_cell_length_a     5.42079
_cell_length_b     5.43890
_cell_length_c     8.10955
_cell_angle_alpha  106.10765
_cell_angle_beta   87.24323
_cell_angle_gamma  109.38359
_cell_volume       216.43286
_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 0.73397 0.16209 0.79035 1.00000
  Mg2 Mg 0.26603 0.83791 0.20965 1.00000
  Mg3 Mg 0.73405 0.73569 0.00045 1.00000
  Mg4 Mg 0.26595 0.26431 0.99955 1.00000
  Mg5 Mg 0.73738 0.94742 0.41530 1.00000
  Mg6 Mg 0.26262 0.05258 0.58470 1.00000
  Mg7 Mg 0.25359 0.47290 0.40905 1.00000
  Mg8 Mg 0.74641 0.52710 0.59095 1.00000
  Ru1 Ru 0.74440 0.37116 0.22462 1.00000
  Ru2 Ru 0.25560 0.62884 0.77538 1.00000
  N1 N 0.99006 0.70532 0.38485 1.00000
  N2 N 0.00994 0.29468 0.61515 1.00000
  N3 N 0.84938 0.16889 0.03256 1.00000
  N4 N 0.15062 0.83111 0.96744 1.00000
  N5 N 0.50471 0.60019 0.20466 1.00000
  N6 N 0.49529 0.39981 0.79534 1.00000
  N7 N 0.51050 0.79871 0.62132 1.00000
  N8 N 0.48950 0.20129 0.37868 1.00000
Get direct link