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Ac3(MgAl)4

Alexandria ALEX

Alex-ID: agm005702689 · Space group: Immm (#71)

Basic Information

Formula
Ac3(MgAl)4
Alex-ID
agm005702689
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
299.81
ų
Cell a
4.8982
Å
Cell b
7.6261
Å
Cell c
9.2172
Å
α angle
114.44
°
β angle
105.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(MgAl)4
Ac
3.00 · 27.3%
Mg
4.00 · 36.4%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.2443
eV/atom
Corrected total energy
-36.3737
eV
Raw total energy
-36.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4646
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Ac2Mg17 AcMg2 AcAl2

Computed at

2023-06-29 20:52:24.523371

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: agm005702689).

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 agm005702689
data_agm005702689
_cell_length_a     4.89819
_cell_length_b     7.62608
_cell_length_c     9.21716
_cell_angle_alpha  114.43679
_cell_angle_beta   105.40917
_cell_angle_gamma  90.00000
_cell_volume       299.80792
_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 0.12533 0.12533 0.25067 1.00000
  Ac2 Ac 0.87467 0.87467 0.74933 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.33005 0.13770 0.66010 1.00000
  Mg2 Mg 0.66995 0.47760 0.33990 1.00000
  Mg3 Mg 0.66995 0.86230 0.33990 1.00000
  Mg4 Mg 0.33005 0.52240 0.66010 1.00000
  Al1 Al 0.21718 0.71719 0.43437 1.00000
  Al2 Al 0.78282 0.28281 0.56563 1.00000
  Al3 Al 0.50000 0.82244 0.00000 1.00000
  Al4 Al 0.50000 0.17756 1.00000 1.00000
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