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Mg8Al2P

Alexandria ALEX

Alex-ID: agm005508596 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg8Al2P
Alex-ID
agm005508596
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
233.11
ų
Cell a
5.9338
Å
Cell b
5.9338
Å
Cell c
7.6796
Å
α angle
90.78
°
β angle
89.22
°
γ angle
120.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Al2P
Al
2.00 · 18.2%
Mg
8.00 · 72.7%
P
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-25.5409
eV
Raw total energy
-25.5409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_138_spg164

Decomposition

Mg17Al12 Mg3P2 Mg

Computed at

2023-03-15 10:28:56.992873

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: agm005508596).

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 agm005508596
data_agm005508596
_cell_length_a     5.93380
_cell_length_b     5.93380
_cell_length_c     7.67963
_cell_angle_alpha  90.78055
_cell_angle_beta   89.21945
_cell_angle_gamma  120.43724
_cell_volume       233.10609
_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
  Al1 Al 0.32818 0.67182 0.40787 1.00000
  Al2 Al 0.67182 0.32818 0.59213 1.00000
  Mg1 Mg 0.33684 0.66316 0.05128 1.00000
  Mg2 Mg 0.66316 0.33684 0.94872 1.00000
  Mg3 Mg 0.16764 0.83236 0.72145 1.00000
  Mg4 Mg 0.16765 0.33057 0.71204 1.00000
  Mg5 Mg 0.66943 0.83235 0.71204 1.00000
  Mg6 Mg 0.83236 0.16764 0.27855 1.00000
  Mg7 Mg 0.33057 0.16765 0.28796 1.00000
  Mg8 Mg 0.83235 0.66943 0.28796 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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