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Ac3MgRu

Alexandria ALEX

Alex-ID: agm005770080 · Space group: P-1 (#2)

Basic Information

Formula
Ac3MgRu
Alex-ID
agm005770080
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.48
ų
Cell a
6.2803
Å
Cell b
8.1729
Å
Cell c
10.6308
Å
α angle
132.92
°
β angle
76.99
°
γ angle
78.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3MgRu
Ac
6.00 · 60.0%
Mg
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-47.4224
eV
Raw total energy
-47.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
11.5812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8241_spg2

Decomposition

Ac3Mg3Ru Ac4MgRu Ac2Ru

Computed at

2023-07-04 19:00:24.301646

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: agm005770080).

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 agm005770080
data_agm005770080
_cell_length_a     6.28033
_cell_length_b     8.17291
_cell_length_c     10.63082
_cell_angle_alpha  132.91725
_cell_angle_beta   76.99406
_cell_angle_gamma  78.49655
_cell_volume       338.47783
_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 0.18842 0.12968 0.26718 1.00000
  Ac2 Ac 0.17971 0.17015 0.78730 1.00000
  Ac3 Ac 0.40917 0.44973 0.64688 1.00000
  Ac4 Ac 0.62456 0.46058 0.27078 1.00000
  Ac5 Ac 0.95896 0.85009 0.40760 1.00000
  Ac6 Ac 0.74357 0.83924 0.78369 1.00000
  Mg1 Mg 0.54836 0.49272 0.97037 1.00000
  Mg2 Mg 0.81977 0.80710 0.08411 1.00000
  Ru1 Ru 0.90828 0.39699 0.68342 1.00000
  Ru2 Ru 0.45985 0.90283 0.37106 1.00000
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