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Ac5Ru2

Alexandria ALEX

Alex-ID: agm003288239 · Space group: C2/c (#15)

Basic Information

Formula
Ac5Ru2
Alex-ID
agm003288239
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
475.68
ų
Cell a
6.9658
Å
Cell b
7.7456
Å
Cell c
9.5247
Å
α angle
95.59
°
β angle
111.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ru2
Ac
10.00 · 71.4%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.1794
eV/atom
Corrected total energy
-80.6988
eV
Raw total energy
-80.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_133_spg15

Decomposition

Ac3Ru Ac2Ru

Computed at

2022-01-15 21:20:44.042080

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: agm003288239).

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 agm003288239
data_agm003288239
_cell_length_a     6.96575
_cell_length_b     7.74560
_cell_length_c     9.52468
_cell_angle_alpha  95.58850
_cell_angle_beta   111.44873
_cell_angle_gamma  90.00000
_cell_volume       475.67891
_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 0.18963 0.40779 0.18930 1.00000
  Ac2 Ac 0.00032 0.09221 0.81070 1.00000
  Ac3 Ac 0.21479 0.68138 0.57532 1.00000
  Ac4 Ac 0.63947 0.81862 0.42468 1.00000
  Ac5 Ac 0.78521 0.31862 0.42468 1.00000
  Ac6 Ac 0.36053 0.18138 0.57532 1.00000
  Ac7 Ac 0.99968 0.90779 0.18930 1.00000
  Ac8 Ac 0.81037 0.59221 0.81070 1.00000
  Ac9 Ac 0.57061 0.25000 0.00000 1.00000
  Ac10 Ac 0.42939 0.75000 0.00000 1.00000
  Ru1 Ru 0.17648 0.42195 0.77865 1.00000
  Ru2 Ru 0.39782 0.07805 0.22135 1.00000
  Ru3 Ru 0.82352 0.57805 0.22135 1.00000
  Ru4 Ru 0.60218 0.92195 0.77865 1.00000
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