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Ac3(Ni2Ru)2

Alexandria ALEX

Alex-ID: agm005672876 · Space group: P3m1 (#156)

Basic Information

Formula
Ac3(Ni2Ru)2
Alex-ID
agm005672876
Elements
3
Sites
18
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
391.89
ų
Cell a
4.1743
Å
Cell b
4.1743
Å
Cell c
25.9693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Ni2Ru)2
Ac
6.00 · 33.3%
Ni
8.00 · 44.4%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-110.9040
eV
Raw total energy
-110.9040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0521
eV
DOS at Fermi level
22.9736
Total magnetisation
-0.0061
μB

Additional Information

Prototype ID

A2B3C4_689_spg187

Decomposition

AcNi2 Ru Ac2Ru

Computed at

2023-07-03 15:35:06.598500

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: agm005672876).

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 agm005672876
data_agm005672876
_cell_length_a     4.17433
_cell_length_b     4.17433
_cell_length_c     25.96931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.89016
_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 0.33333 0.66667 0.25812 1.00000
  Ac2 Ac 0.33333 0.66667 0.58468 1.00000
  Ac3 Ac 0.33333 0.66667 0.91236 1.00000
  Ac4 Ac 0.33333 0.66667 0.07518 1.00000
  Ac5 Ac 0.33333 0.66667 0.42096 1.00000
  Ac6 Ac 0.33333 0.66667 0.74865 1.00000
  Ni1 Ni 0.66667 0.33333 0.50269 1.00000
  Ni2 Ni 0.66667 0.33333 0.83050 1.00000
  Ni3 Ni 0.66667 0.33333 0.99401 1.00000
  Ni4 Ni 0.66667 0.33333 0.33859 1.00000
  Ni5 Ni 0.66667 0.33333 0.66664 1.00000
  Ni6 Ni 0.00000 0.00000 0.33877 1.00000
  Ni7 Ni 0.00000 0.00000 0.66667 1.00000
  Ni8 Ni 0.00000 0.00000 0.99532 1.00000
  Ru1 Ru 0.00000 0.00000 0.17529 1.00000
  Ru2 Ru 0.00000 0.00000 0.50293 1.00000
  Ru3 Ru 0.00000 0.00000 0.83056 1.00000
  Ru4 Ru 0.66667 0.33333 0.15807 1.00000
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