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Ac3Mg3Ga8

Alexandria ALEX

Alex-ID: agm003376528 · Space group: Immm (#71)

Basic Information

Formula
Ac3Mg3Ga8
Alex-ID
agm003376528
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
324.82
ų
Cell a
4.5745
Å
Cell b
9.0359
Å
Cell c
9.0359
Å
α angle
65.80
°
β angle
75.34
°
γ angle
75.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg3Ga8
Ac
3.00 · 21.4%
Mg
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.4521
eV/atom
Corrected total energy
-47.6726
eV
Raw total energy
-47.6726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Mg2Ga Ac(MgGa)2 Ac3Ga8

Computed at

2022-02-09 00:16:54.328239

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: agm003376528).

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 agm003376528
data_agm003376528
_cell_length_a     4.57449
_cell_length_b     9.03587
_cell_length_c     9.03587
_cell_angle_alpha  65.79835
_cell_angle_beta   75.33721
_cell_angle_gamma  75.33721
_cell_volume       324.81598
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.79820 0.20180 0.20180 1.00000
  Ac3 Ac 0.20180 0.79820 0.79820 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.79083 0.20917 1.00000
  Mg3 Mg 0.00000 0.20917 0.79083 1.00000
  Ga1 Ga 0.64253 0.08161 0.63334 1.00000
  Ga2 Ga 0.35747 0.91839 0.36666 1.00000
  Ga3 Ga 0.64253 0.63334 0.08161 1.00000
  Ga4 Ga 0.35747 0.36666 0.91839 1.00000
  Ga5 Ga 0.83698 0.79910 0.52694 1.00000
  Ga6 Ga 0.16302 0.20090 0.47306 1.00000
  Ga7 Ga 0.83698 0.52694 0.79910 1.00000
  Ga8 Ga 0.16302 0.47306 0.20090 1.00000
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