Mg16PaAl12

Alexandria ALEX

Alex-ID: agm005280160 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Mg16PaAl12

Alex-ID

agm005280160

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

586.36

Å³

Cell a

9.1326

Cell b

9.1326

Cell c

9.1326

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg16PaAl12

16.00 · 55.2%

1.00 · 3.4%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.0167

eV/atom

Formation energy

-0.0438

eV/atom

Corrected total energy

-81.2293

Raw total energy

-81.2293

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.6756

Total magnetisation

-0.0027

μB

Additional Information

Prototype ID

AB12C16_1_spg8

Decomposition

Mg17Al12 PaAl3 Mg

Computed at

2023-05-12 11:41:45.770202

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: agm005280160).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005280160
data_agm005280160
_cell_length_a     9.13263
_cell_length_b     9.13263
_cell_length_c     9.13263
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       586.36156
_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
  Mg1 Mg 0.60583 0.00000 0.32108 1.00000
  Mg2 Mg 0.00000 0.00000 0.36209 1.00000
  Mg3 Mg 0.36209 0.00000 0.00000 1.00000
  Mg4 Mg 0.32108 0.00000 0.60583 1.00000
  Mg5 Mg 0.67892 0.28474 0.67892 1.00000
  Mg6 Mg 0.00000 0.32108 0.60583 1.00000
  Mg7 Mg 0.60583 0.32108 0.00000 1.00000
  Mg8 Mg 0.00000 0.36209 0.00000 1.00000
  Mg9 Mg 0.39417 0.39417 0.71526 1.00000
  Mg10 Mg 0.71526 0.39417 0.39417 1.00000
  Mg11 Mg 0.32108 0.60583 0.00000 1.00000
  Mg12 Mg 0.00000 0.60583 0.32108 1.00000
  Mg13 Mg 0.63791 0.63791 0.63791 1.00000
  Mg14 Mg 0.28474 0.67892 0.67892 1.00000
  Mg15 Mg 0.67892 0.67892 0.28474 1.00000
  Mg16 Mg 0.39417 0.71526 0.39417 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.63423 0.00000 0.81504 1.00000
  Al2 Al 0.81504 0.00000 0.63423 1.00000
  Al3 Al 0.36577 0.18081 0.36577 1.00000
  Al4 Al 0.18496 0.18496 0.81919 1.00000
  Al5 Al 0.81919 0.18496 0.18496 1.00000
  Al6 Al 0.18081 0.36577 0.36577 1.00000
  Al7 Al 0.36577 0.36577 0.18081 1.00000
  Al8 Al 0.00000 0.63423 0.81504 1.00000
  Al9 Al 0.81504 0.63423 0.00000 1.00000
  Al10 Al 0.63423 0.81504 0.00000 1.00000
  Al11 Al 0.00000 0.81504 0.63423 1.00000
  Al12 Al 0.18496 0.81919 0.18496 1.00000

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