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Ac7LaRu3

Alexandria ALEX

Alex-ID: agm005990212 · Space group: Cm (#8)

Basic Information

Formula
Ac7LaRu3
Alex-ID
agm005990212
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
424.98
ų
Cell a
8.4978
Å
Cell b
8.4590
Å
Cell c
8.0500
Å
α angle
74.96
°
β angle
58.14
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7LaRu3
Ac
7.00 · 63.6%
La
1.00 · 9.1%
Ru
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-63.4202
eV
Raw total energy
-63.4202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.7241
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB3C7_237_spg8

Decomposition

Ac3Ru La7Ru3 Ac2Ru

Computed at

2023-08-12 10:47:47.375306

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: agm005990212).

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 agm005990212
data_agm005990212
_cell_length_a     8.49778
_cell_length_b     8.45897
_cell_length_c     8.05003
_cell_angle_alpha  74.95826
_cell_angle_beta   58.14242
_cell_angle_gamma  59.84807
_cell_volume       424.97589
_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 0.35534 0.91826 0.37107 1.00000
  Ac2 Ac 0.28439 0.59062 0.84061 1.00000
  Ac3 Ac 0.85525 0.91472 0.37479 1.00000
  Ac4 Ac 0.27554 0.08530 0.84846 1.00000
  Ac5 Ac 0.79070 0.08530 0.84846 1.00000
  Ac6 Ac 0.34923 0.42168 0.36477 1.00000
  Ac7 Ac 0.86433 0.42168 0.36477 1.00000
  La1 La 0.79409 0.58601 0.82582 1.00000
  Ru1 Ru 0.06689 0.25633 0.60989 1.00000
  Ru2 Ru 0.57137 0.75133 0.61009 1.00000
  Ru3 Ru 0.06721 0.75133 0.61009 1.00000
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