Navigation

HEAS Data Platform · Materials Science Database

AcMg9Ru2

Alexandria ALEX

Alex-ID: agm101158917 · Space group: P6/mmm (#191)

Basic Information

Formula
AcMg9Ru2
Alex-ID
agm101158917
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
286.39
ų
Cell a
8.8882
Å
Cell b
8.8882
Å
Cell c
4.1861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg9Ru2
Ac
1.00 · 8.3%
Mg
9.00 · 75.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.0142
eV/atom
Corrected total energy
-37.1821
eV
Raw total energy
-37.1821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Ac2Mg17 Ac6Mg23Ru Mg3Ru2

Computed at

2025-05-20 05:49:26

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: agm101158917).

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 agm101158917
data_agm101158917
_cell_length_a     8.88821
_cell_length_b     8.88821
_cell_length_c     4.18607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       286.39461
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.21542 0.78458 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.21542 0.43084 0.50000 1.00000
  Mg5 Mg 0.78458 0.21542 0.50000 1.00000
  Mg6 Mg 0.43084 0.21542 0.50000 1.00000
  Mg7 Mg 0.78458 0.56916 0.50000 1.00000
  Mg8 Mg 0.50000 0.00000 0.00000 1.00000
  Mg9 Mg 0.56916 0.78458 0.50000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.00000 1.00000
Get direct link