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Ba3(RuN2)2

Alexandria ALEX

Alex-ID: agm005523923 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(RuN2)2
Alex-ID
agm005523923
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
334.28
ų
Cell a
7.7771
Å
Cell b
9.4381
Å
Cell c
5.7504
Å
α angle
90.00
°
β angle
93.89
°
γ angle
127.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(RuN2)2
Ru
4.00 · 22.2%
Ba
6.00 · 33.3%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
-0.3305
eV/atom
Corrected total energy
-118.2082
eV
Raw total energy
-118.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0918
eV
DOS at Fermi level
7.2257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_291_spg15

Decomposition

Ba3RuN3 Ru BaN2

Computed at

2023-08-10 07:57:00

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: agm005523923).

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 agm005523923
data_agm005523923
_cell_length_a     7.77709
_cell_length_b     9.43807
_cell_length_c     5.75040
_cell_angle_alpha  90.00000
_cell_angle_beta   93.88791
_cell_angle_gamma  127.35751
_cell_volume       334.27662
_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
  Ru1 Ru 0.57766 0.16030 0.57414 1.00000
  Ru2 Ru 0.42234 0.58264 0.92586 1.00000
  Ru3 Ru 0.42234 0.83970 0.42586 1.00000
  Ru4 Ru 0.57766 0.41736 0.07414 1.00000
  Ba1 Ba 0.25357 0.99219 0.04525 1.00000
  Ba2 Ba 0.74643 0.73862 0.45475 1.00000
  Ba3 Ba 0.74643 0.00781 0.95475 1.00000
  Ba4 Ba 0.25357 0.26138 0.54525 1.00000
  Ba5 Ba 0.00000 0.59406 0.75000 1.00000
  Ba6 Ba 1.00000 0.40594 0.25000 1.00000
  N1 N 0.26403 0.93603 0.54399 1.00000
  N2 N 0.73597 0.67200 0.95601 1.00000
  N3 N 0.73597 0.06397 0.45601 1.00000
  N4 N 0.26403 0.32800 0.04399 1.00000
  N5 N 0.64177 0.27199 0.89293 1.00000
  N6 N 0.35823 0.63022 0.60707 1.00000
  N7 N 0.35823 0.72801 0.10707 1.00000
  N8 N 0.64177 0.36978 0.39293 1.00000
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