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Ac5Ga5Ru2

Alexandria ALEX

Alex-ID: agm003373532 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Ga5Ru2
Alex-ID
agm003373532
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.31
ų
Cell a
4.7904
Å
Cell b
6.7160
Å
Cell c
11.0424
Å
α angle
93.20
°
β angle
90.00
°
γ angle
110.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ga5Ru2
Ac
5.00 · 41.7%
Ga
5.00 · 41.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.3348
eV/atom
Corrected total energy
-58.2586
eV
Raw total energy
-58.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
11.1221
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_43_spg12

Decomposition

AcGa AcGaRu

Computed at

2022-02-08 16:35:00.158530

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: agm003373532).

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 agm003373532
data_agm003373532
_cell_length_a     4.79045
_cell_length_b     6.71600
_cell_length_c     11.04235
_cell_angle_alpha  93.19509
_cell_angle_beta   90.00000
_cell_angle_gamma  110.89427
_cell_volume       331.30826
_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 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.65175 0.30349 0.10267 1.00000
  Ac3 Ac 0.78864 0.57728 0.39310 1.00000
  Ac4 Ac 0.21136 0.42272 0.60690 1.00000
  Ac5 Ac 0.34825 0.69651 0.89733 1.00000
  Ga1 Ga 0.09266 0.18533 0.32056 1.00000
  Ga2 Ga 0.63224 0.26447 0.79602 1.00000
  Ga3 Ga 0.36776 0.73553 0.20398 1.00000
  Ga4 Ga 0.90734 0.81467 0.67944 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.07877 0.15754 0.80897 1.00000
  Ru2 Ru 0.92123 0.84246 0.19103 1.00000
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