Navigation

HEAS Data Platform · Materials Science Database

Ca(Ac4Ru)2

Alexandria ALEX

Alex-ID: agm003523328 · Space group: C2/m (#12)

Basic Information

Formula
Ca(Ac4Ru)2
Alex-ID
agm003523328
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.68
ų
Cell a
7.0521
Å
Cell b
8.2803
Å
Cell c
8.2803
Å
α angle
66.19
°
β angle
92.65
°
γ angle
92.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ac4Ru)2
Ca
1.00 · 9.1%
Ac
8.00 · 72.7%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.0259
eV/atom
Corrected total energy
-53.7056
eV
Raw total energy
-53.7056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
12.3933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_444_spg12

Decomposition

Ac4Ru Ca

Computed at

2022-03-13 20:33:32.747963

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: agm003523328).

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 agm003523328
data_agm003523328
_cell_length_a     7.05214
_cell_length_b     8.28029
_cell_length_c     8.28029
_cell_angle_alpha  66.18776
_cell_angle_beta   92.64832
_cell_angle_gamma  92.64832
_cell_volume       441.68356
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.17998 0.43721 0.86935 1.00000
  Ac2 Ac 0.82002 0.13065 0.56279 1.00000
  Ac3 Ac 0.41196 0.86805 0.86805 1.00000
  Ac4 Ac 0.58804 0.13195 0.13195 1.00000
  Ac5 Ac 0.17998 0.86935 0.43721 1.00000
  Ac6 Ac 0.82002 0.56279 0.13065 1.00000
  Ac7 Ac 0.69771 0.61938 0.61938 1.00000
  Ac8 Ac 0.30229 0.38062 0.38062 1.00000
  Ru1 Ru 0.99667 0.77850 0.77850 1.00000
  Ru2 Ru 0.00333 0.22150 0.22150 1.00000
Get direct link