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Ac4CoRu

Alexandria ALEX

Alex-ID: agm093760099 · Space group: P2/m (#10)

Basic Information

Formula
Ac4CoRu
Alex-ID
agm093760099
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
215.32
ų
Cell a
6.8083
Å
Cell b
4.2820
Å
Cell c
7.3860
Å
α angle
90.00
°
β angle
89.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CoRu
Ac
4.00 · 66.7%
Co
1.00 · 16.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.1004
eV/atom
Corrected total energy
-33.4358
eV
Raw total energy
-33.4358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_834_spg123

Decomposition

Ac3Ru AcCo

Computed at

2025-04-15 00:21:42

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: agm093760099).

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 agm093760099
data_agm093760099
_cell_length_a     6.80827
_cell_length_b     4.28197
_cell_length_c     7.38604
_cell_angle_alpha  90.00000
_cell_angle_beta   89.70463
_cell_angle_gamma  90.00000
_cell_volume       215.32091
_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 0.77435 0.50000 0.16352 1.00000
  Ac2 Ac 0.22565 0.50000 0.83648 1.00000
  Ac3 Ac 0.23068 0.00000 0.32935 1.00000
  Ac4 Ac 0.76932 0.00000 0.67065 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
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