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Ac3Mg2Ru3

Alexandria ALEX

Alex-ID: agm010063804 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ac3Mg2Ru3
Alex-ID
agm010063804
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
384.50
ų
Cell a
8.7226
Å
Cell b
8.7226
Å
Cell c
5.8355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg2Ru3
Ac
6.00 · 37.5%
Mg
4.00 · 25.0%
Ru
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.0379
eV/atom
Corrected total energy
-87.2909
eV
Raw total energy
-87.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
11.4612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Mg3Ru2 Ru Ac2Ru

Computed at

2024-03-06 16:37:34.236408

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: agm010063804).

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 agm010063804
data_agm010063804
_cell_length_a     8.72256
_cell_length_b     8.72256
_cell_length_c     5.83551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       384.50047
_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 0.27075 0.27075 0.25000 1.00000
  Ac2 Ac 0.72925 0.00000 0.25000 1.00000
  Ac3 Ac 0.00000 0.72925 0.25000 1.00000
  Ac4 Ac 0.72925 0.72925 0.75000 1.00000
  Ac5 Ac 0.27075 0.00000 0.75000 1.00000
  Ac6 Ac 0.00000 0.27075 0.75000 1.00000
  Mg1 Mg 0.33333 0.66667 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.50000 1.00000
  Mg3 Mg 0.66667 0.33333 0.00000 1.00000
  Mg4 Mg 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.58511 0.58511 0.25000 1.00000
  Ru2 Ru 0.41489 0.00000 0.25000 1.00000
  Ru3 Ru 0.00000 0.41489 0.25000 1.00000
  Ru4 Ru 0.41489 0.41489 0.75000 1.00000
  Ru5 Ru 0.58511 0.00000 0.75000 1.00000
  Ru6 Ru 0.00000 0.58511 0.75000 1.00000
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