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Ac6RuN2

Alexandria ALEX

Alex-ID: agm005688544 · Space group: C2/c (#15)

Basic Information

Formula
Ac6RuN2
Alex-ID
agm005688544
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
645.34
ų
Cell a
7.4300
Å
Cell b
9.6768
Å
Cell c
9.6768
Å
α angle
82.11
°
β angle
74.66
°
γ angle
74.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6RuN2
Ac
12.00 · 66.7%
Ru
2.00 · 11.1%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.6106
eV/atom
Corrected total energy
-110.6532
eV
Raw total energy
-110.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
10.9761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_847_spg15

Decomposition

Ac4Ru AcN

Computed at

2023-07-09 00:40:34.185125

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: agm005688544).

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 agm005688544
data_agm005688544
_cell_length_a     7.43000
_cell_length_b     9.67683
_cell_length_c     9.67683
_cell_angle_alpha  82.10852
_cell_angle_beta   74.65548
_cell_angle_gamma  74.65548
_cell_volume       645.33698
_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
  Ac1 Ac 0.50358 0.68638 0.52934 1.00000
  Ac2 Ac 0.99642 0.47066 0.31362 1.00000
  Ac3 Ac 0.49642 0.31362 0.47066 1.00000
  Ac4 Ac 0.00358 0.52934 0.68638 1.00000
  Ac5 Ac 0.91075 0.87884 0.36698 1.00000
  Ac6 Ac 0.58925 0.63302 0.12116 1.00000
  Ac7 Ac 0.08925 0.12116 0.63302 1.00000
  Ac8 Ac 0.41075 0.36698 0.87884 1.00000
  Ac9 Ac 0.14093 0.80616 0.95091 1.00000
  Ac10 Ac 0.35907 0.04909 0.19384 1.00000
  Ac11 Ac 0.85907 0.19384 0.04909 1.00000
  Ac12 Ac 0.64093 0.95091 0.80616 1.00000
  Ru1 Ru 0.25000 0.09704 0.90296 1.00000
  Ru2 Ru 0.75000 0.90296 0.09704 1.00000
  N1 N 0.36223 0.49105 0.65919 1.00000
  N2 N 0.13777 0.34081 0.50895 1.00000
  N3 N 0.63777 0.50895 0.34081 1.00000
  N4 N 0.86223 0.65919 0.49105 1.00000
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