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Ac3Ni7Ru2

Alexandria ALEX

Alex-ID: agm024410126 · Space group: R-3m (#166)

Basic Information

Formula
Ac3Ni7Ru2
Alex-ID
agm024410126
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.84
ų
Cell a
9.2075
Å
Cell b
9.2075
Å
Cell c
9.2075
Å
α angle
32.72
°
β angle
32.72
°
γ angle
32.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ni7Ru2
Ac
3.00 · 25.0%
Ni
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.1243
eV/atom
Corrected total energy
-72.8553
eV
Raw total energy
-72.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

AcNi3 AcNi2 Ru

Computed at

2025-05-17 06:36:49

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: agm024410126).

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 agm024410126
data_agm024410126
_cell_length_a     9.20748
_cell_length_b     9.20748
_cell_length_c     9.20748
_cell_angle_alpha  32.71755
_cell_angle_beta   32.71755
_cell_angle_gamma  32.71755
_cell_volume       202.84321
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.13684 0.13684 0.13684 1.00000
  Ac3 Ac 0.86316 0.86316 0.86316 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08295 0.57987 0.57987 1.00000
  Ni3 Ni 0.57987 0.57987 0.08295 1.00000
  Ni4 Ni 0.57987 0.08295 0.57987 1.00000
  Ni5 Ni 0.91705 0.42013 0.42013 1.00000
  Ni6 Ni 0.42013 0.91705 0.42013 1.00000
  Ni7 Ni 0.42013 0.42013 0.91705 1.00000
  Ru1 Ru 0.33181 0.33181 0.33181 1.00000
  Ru2 Ru 0.66819 0.66819 0.66819 1.00000
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