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Ac4Ag2Ru

Alexandria ALEX

Alex-ID: agm005995743 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Ag2Ru
Alex-ID
agm005995743
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.29
ų
Cell a
4.4908
Å
Cell b
6.7614
Å
Cell c
8.3624
Å
α angle
101.50
°
β angle
105.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ag2Ru
Ac
4.00 · 57.1%
Ag
2.00 · 28.6%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.2148
eV/atom
Corrected total energy
-32.9159
eV
Raw total energy
-32.9159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
5.2407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_902_spg12

Decomposition

AcAg Ac3AgRu

Computed at

2023-10-15 16:29:52

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: agm005995743).

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 agm005995743
data_agm005995743
_cell_length_a     4.49075
_cell_length_b     6.76136
_cell_length_c     8.36240
_cell_angle_alpha  101.49766
_cell_angle_beta   105.57554
_cell_angle_gamma  90.00000
_cell_volume       239.29458
_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 0.15109 0.82700 0.30219 1.00000
  Ac2 Ac 0.84891 0.17300 0.69781 1.00000
  Ac3 Ac 0.42503 0.72962 0.85005 1.00000
  Ac4 Ac 0.57497 0.27038 0.14995 1.00000
  Ag1 Ag 0.23404 0.36023 0.46808 1.00000
  Ag2 Ag 0.76596 0.63977 0.53192 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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