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Ac6Mg23Ru

Alexandria ALEX

Alex-ID: agm024117683 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ac6Mg23Ru
Alex-ID
agm024117683
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
825.38
ų
Cell a
10.5313
Å
Cell b
10.5313
Å
Cell c
10.5313
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Mg23Ru
Ac
6.00 · 20.0%
Mg
23.00 · 76.7%
Ru
1.00 · 3.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-74.1121
eV
Raw total energy
-74.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
21.5705
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C23_0_spg225

Decomposition

Ac6Mg23Ru

Computed at

2025-02-05 13:24:08

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: agm024117683).

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 agm024117683
data_agm024117683
_cell_length_a     10.53127
_cell_length_b     10.53127
_cell_length_c     10.53127
_cell_angle_alpha  59.97208
_cell_angle_beta   59.97208
_cell_angle_gamma  59.97208
_cell_volume       825.37591
_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 0.69954 0.69954 0.30046 1.00000
  Ac2 Ac 0.30046 0.30046 0.69954 1.00000
  Ac3 Ac 0.69954 0.30046 0.30046 1.00000
  Ac4 Ac 0.30046 0.69954 0.69954 1.00000
  Ac5 Ac 0.30046 0.69954 0.30046 1.00000
  Ac6 Ac 0.69954 0.30046 0.69954 1.00000
  Mg1 Mg 0.87869 0.87869 0.36396 1.00000
  Mg2 Mg 0.12131 0.12131 0.63604 1.00000
  Mg3 Mg 0.36396 0.87869 0.87869 1.00000
  Mg4 Mg 0.87869 0.36396 0.87869 1.00000
  Mg5 Mg 0.63604 0.12131 0.12131 1.00000
  Mg6 Mg 0.12131 0.63604 0.12131 1.00000
  Mg7 Mg 0.87867 0.87867 0.87867 1.00000
  Mg8 Mg 0.12133 0.12133 0.12133 1.00000
  Mg9 Mg 0.00000 0.00000 0.50000 1.00000
  Mg10 Mg 0.50000 0.50000 0.00000 1.00000
  Mg11 Mg 0.00000 0.50000 0.50000 1.00000
  Mg12 Mg 0.50000 0.00000 0.00000 1.00000
  Mg13 Mg 0.50000 0.00000 0.50000 1.00000
  Mg14 Mg 0.00000 0.50000 0.00000 1.00000
  Mg15 Mg 0.67527 0.67527 0.97413 1.00000
  Mg16 Mg 0.32473 0.32473 0.02587 1.00000
  Mg17 Mg 0.97413 0.67527 0.67527 1.00000
  Mg18 Mg 0.67527 0.97413 0.67527 1.00000
  Mg19 Mg 0.02587 0.32473 0.32473 1.00000
  Mg20 Mg 0.32473 0.02587 0.32473 1.00000
  Mg21 Mg 0.67527 0.67527 0.67527 1.00000
  Mg22 Mg 0.32473 0.32473 0.32473 1.00000
  Mg23 Mg 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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