Ru(C4N3)2

Alexandria ALEX

Alex-ID: agm005229254 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula

Ru(C4N3)2

Alex-ID

agm005229254

Elements

Sites

Space group

Pmna (#53)

Crystal system

orthorhombic

Volume

391.68

Å³

Cell a

5.1838

Cell b

7.2596

Cell c

10.4081

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ru(C4N3)2

2.00 · 6.7%

16.00 · 53.3%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.2686

eV/atom

Formation energy

0.2606

eV/atom

Corrected total energy

-253.7463

Raw total energy

-253.7463

Electronic Structure

Indirect band gap

1.8436

Direct band gap

2.0387

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C8_36_spg53

Decomposition

N2 C RuN2

Computed at

2023-05-14 00:41:45.279259

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: agm005229254).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005229254
data_agm005229254
_cell_length_a     5.18384
_cell_length_b     7.25955
_cell_length_c     10.40807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.68030
_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 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  C1 C 0.61954 0.00000 0.75785 1.00000
  C2 C 0.61954 0.50000 0.74215 1.00000
  C3 C 0.38046 0.00000 0.24215 1.00000
  C4 C 0.38046 0.50000 0.25785 1.00000
  C5 C 0.42809 0.00000 0.66209 1.00000
  C6 C 0.42809 0.50000 0.83791 1.00000
  C7 C 0.57191 0.00000 0.33791 1.00000
  C8 C 0.57191 0.50000 0.16209 1.00000
  C9 C 0.31468 0.16342 0.61728 1.00000
  C10 C 0.31468 0.33658 0.88272 1.00000
  C11 C 0.68532 0.16342 0.38272 1.00000
  C12 C 0.31468 0.66342 0.88272 1.00000
  C13 C 0.68532 0.83658 0.38272 1.00000
  C14 C 0.68532 0.66342 0.11728 1.00000
  C15 C 0.31468 0.83658 0.61728 1.00000
  C16 C 0.68532 0.33658 0.11728 1.00000
  N1 N 0.21064 0.29390 0.57610 1.00000
  N2 N 0.21064 0.20610 0.92390 1.00000
  N3 N 0.78936 0.29390 0.42390 1.00000
  N4 N 0.21064 0.79390 0.92390 1.00000
  N5 N 0.78936 0.70610 0.42390 1.00000
  N6 N 0.78936 0.79390 0.07610 1.00000
  N7 N 0.21064 0.70610 0.57610 1.00000
  N8 N 0.78936 0.20610 0.07610 1.00000
  N9 N 0.77244 0.00000 0.84100 1.00000
  N10 N 0.77244 0.50000 0.65900 1.00000
  N11 N 0.22756 0.00000 0.15900 1.00000
  N12 N 0.22756 0.50000 0.34100 1.00000

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