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Ac6MgAl2

Alexandria ALEX

Alex-ID: agm005807331 · Space group: Immm (#71)

Basic Information

Formula
Ac6MgAl2
Alex-ID
agm005807331
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
680.00
ų
Cell a
9.6057
Å
Cell b
9.6057
Å
Cell c
9.6057
Å
α angle
105.81
°
β angle
112.29
°
γ angle
110.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6MgAl2
Ac
12.00 · 66.7%
Mg
2.00 · 11.1%
Al
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.1157
eV/atom
Corrected total energy
-69.5555
eV
Raw total energy
-69.5555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
22.2060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

AcMg2 Ac AcAl2

Computed at

2023-07-08 16:24:55.507065

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: agm005807331).

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 agm005807331
data_agm005807331
_cell_length_a     9.60566
_cell_length_b     9.60566
_cell_length_c     9.60566
_cell_angle_alpha  105.80854
_cell_angle_beta   112.28727
_cell_angle_gamma  110.38496
_cell_volume       680.00002
_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 0.54467 0.72688 0.81779 1.00000
  Ac2 Ac 0.45533 0.27312 0.18221 1.00000
  Ac3 Ac 0.09091 0.27312 0.81779 1.00000
  Ac4 Ac 0.90909 0.72688 0.18221 1.00000
  Ac5 Ac 0.79537 0.75624 0.55160 1.00000
  Ac6 Ac 0.20463 0.24376 0.44840 1.00000
  Ac7 Ac 0.20463 0.75624 0.96087 1.00000
  Ac8 Ac 0.79537 0.24376 0.03913 1.00000
  Ac9 Ac 0.70866 0.38799 0.67932 1.00000
  Ac10 Ac 0.29134 0.61201 0.32068 1.00000
  Ac11 Ac 0.29134 0.97066 0.67932 1.00000
  Ac12 Ac 0.70866 0.02934 0.32068 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.38525 0.88525 1.00000
  Al2 Al 0.50000 0.61475 0.11475 1.00000
  Al3 Al 0.63370 0.00000 0.63370 1.00000
  Al4 Al 0.36630 1.00000 0.36630 1.00000
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