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Ac4ZnRu

Alexandria ALEX

Alex-ID: agm005802444 · Space group: C2/c (#15)

Basic Information

Formula
Ac4ZnRu
Alex-ID
agm005802444
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
408.63
ų
Cell a
6.7001
Å
Cell b
8.6838
Å
Cell c
8.6839
Å
α angle
112.97
°
β angle
105.30
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4ZnRu
Ac
8.00 · 66.7%
Zn
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.1350
eV/atom
Corrected total energy
-55.5956
eV
Raw total energy
-55.5956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
14.5606
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Ac3Ru AcZn

Computed at

2023-07-31 17:13:14.716962

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: agm005802444).

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 agm005802444
data_agm005802444
_cell_length_a     6.70013
_cell_length_b     8.68375
_cell_length_c     8.68385
_cell_angle_alpha  112.97356
_cell_angle_beta   105.29769
_cell_angle_gamma  105.29829
_cell_volume       408.62510
_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 0.81239 0.65072 0.78664 1.00000
  Ac2 Ac 0.08264 0.94205 0.29759 1.00000
  Ac3 Ac 0.68761 0.21336 0.34929 1.00000
  Ac4 Ac 0.41736 0.70241 0.05795 1.00000
  Ac5 Ac 0.58264 0.29759 0.94205 1.00000
  Ac6 Ac 0.31239 0.78664 0.65071 1.00000
  Ac7 Ac 0.91736 0.05795 0.70241 1.00000
  Ac8 Ac 0.18761 0.34928 0.21336 1.00000
  Zn1 Zn 0.75000 0.62542 0.37458 1.00000
  Zn2 Zn 0.25000 0.37458 0.62542 1.00000
  Ru1 Ru 0.25000 0.99687 0.00314 1.00000
  Ru2 Ru 0.75000 0.00313 0.99686 1.00000
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