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Ac3Mg9Al2

Alexandria ALEX

Alex-ID: agm005606560 · Space group: Immm (#71)

Basic Information

Formula
Ac3Mg9Al2
Alex-ID
agm005606560
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
387.43
ų
Cell a
4.9272
Å
Cell b
9.3072
Å
Cell c
9.3072
Å
α angle
74.21
°
β angle
74.65
°
γ angle
74.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg9Al2
Ac
3.00 · 21.4%
Mg
9.00 · 64.3%
Al
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.0834
eV/atom
Corrected total energy
-35.3360
eV
Raw total energy
-35.3360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5109
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C9_127_spg71

Decomposition

Ac2Mg17 AcMg2 AcAl2

Computed at

2023-06-14 07:35:23.781088

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: agm005606560).

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 agm005606560
data_agm005606560
_cell_length_a     4.92716
_cell_length_b     9.30722
_cell_length_c     9.30722
_cell_angle_alpha  74.20978
_cell_angle_beta   74.65113
_cell_angle_gamma  74.65114
_cell_volume       387.42614
_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
  Ac2 Ac 0.68986 0.31014 0.31014 1.00000
  Ac3 Ac 0.31014 0.68986 0.68986 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.66118 0.97852 0.69911 1.00000
  Mg3 Mg 0.33882 0.02148 0.30089 1.00000
  Mg4 Mg 0.66118 0.69911 0.97852 1.00000
  Mg5 Mg 0.33882 0.30089 0.02148 1.00000
  Mg6 Mg 0.87743 0.84137 0.40378 1.00000
  Mg7 Mg 0.12257 0.15863 0.59622 1.00000
  Mg8 Mg 0.87743 0.40378 0.84137 1.00000
  Mg9 Mg 0.12257 0.59622 0.15863 1.00000
  Al1 Al 0.50000 0.30157 0.69843 1.00000
  Al2 Al 0.50000 0.69843 0.30157 1.00000
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