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Mg2PaRuN4

Alexandria ALEX

Alex-ID: agm004776282 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2PaRuN4
Alex-ID
agm004776282
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
198.88
ų
Cell a
3.2749
Å
Cell b
6.0076
Å
Cell c
10.5065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2PaRuN4
Mg
4.00 · 25.0%
Pa
2.00 · 12.5%
Ru
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3140
eV/atom
Formation energy
-0.7443
eV/atom
Corrected total energy
-119.4557
eV
Raw total energy
-119.4557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Mg2PaN3 Ru RuN2

Computed at

2022-07-18 07:31:11.944370

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: agm004776282).

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 agm004776282
data_agm004776282
_cell_length_a     3.27487
_cell_length_b     6.00760
_cell_length_c     10.50648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.81670
_cell_volume       198.87937
_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 0.38688 0.77376 0.53891 1.00000
  Mg2 Mg 0.61312 0.22624 0.03891 1.00000
  Mg3 Mg 0.61312 0.22624 0.46109 1.00000
  Mg4 Mg 0.38688 0.77376 0.96109 1.00000
  Pa1 Pa 0.08892 0.17783 0.75000 1.00000
  Pa2 Pa 0.91108 0.82217 0.25000 1.00000
  Ru1 Ru 0.82705 0.65410 0.75000 1.00000
  Ru2 Ru 0.17295 0.34590 0.25000 1.00000
  N1 N 0.30132 0.60265 0.13294 1.00000
  N2 N 0.69868 0.39735 0.63294 1.00000
  N3 N 0.69868 0.39735 0.86706 1.00000
  N4 N 0.30132 0.60265 0.36706 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43737 0.87474 0.75000 1.00000
  N8 N 0.56263 0.12526 0.25000 1.00000
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