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Ac3GaRu

Alexandria ALEX

Alex-ID: agm005791586 · Space group: C2/m (#12)

Basic Information

Formula
Ac3GaRu
Alex-ID
agm005791586
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.66
ų
Cell a
4.4214
Å
Cell b
8.3182
Å
Cell c
9.7207
Å
α angle
75.49
°
β angle
76.85
°
γ angle
74.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3GaRu
Ac
6.00 · 60.0%
Ga
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.2205
eV/atom
Corrected total energy
-51.4661
eV
Raw total energy
-51.4661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
9.4945
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_7606_spg12

Decomposition

Ac3Ru AcGa AcGaRu

Computed at

2023-07-04 00:22:05.356922

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: agm005791586).

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 agm005791586
data_agm005791586
_cell_length_a     4.42136
_cell_length_b     8.31824
_cell_length_c     9.72073
_cell_angle_alpha  75.48811
_cell_angle_beta   76.85483
_cell_angle_gamma  74.58772
_cell_volume       328.66436
_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 0.83328 0.02153 0.31191 1.00000
  Ac2 Ac 0.16672 0.97847 0.68809 1.00000
  Ac3 Ac 0.60184 0.74858 0.04774 1.00000
  Ac4 Ac 0.39816 0.25142 0.95226 1.00000
  Ac5 Ac 0.87006 0.56641 0.69347 1.00000
  Ac6 Ac 0.12994 0.43359 0.30653 1.00000
  Ga1 Ga 0.43000 0.71511 0.42490 1.00000
  Ga2 Ga 0.57000 0.28489 0.57510 1.00000
  Ru1 Ru 0.23371 0.62159 0.91099 1.00000
  Ru2 Ru 0.76629 0.37841 0.08901 1.00000
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