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MgPaAl11

Alexandria ALEX

Alex-ID: agm005704567 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgPaAl11
Alex-ID
agm005704567
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.44
ų
Cell a
5.4929
Å
Cell b
7.1071
Å
Cell c
6.9720
Å
α angle
81.40
°
β angle
66.80
°
γ angle
67.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaAl11
Mg
1.00 · 7.7%
Pa
1.00 · 7.7%
Al
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.0289
eV/atom
Corrected total energy
-52.6700
eV
Raw total energy
-52.6700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
6.5064
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Mg6Al7 PaAl4 MgAl19

Computed at

2023-06-29 15:04:20.205877

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: agm005704567).

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 agm005704567
data_agm005704567
_cell_length_a     5.49286
_cell_length_b     7.10707
_cell_length_c     6.97200
_cell_angle_alpha  81.39892
_cell_angle_beta   66.80120
_cell_angle_gamma  67.68781
_cell_volume       231.43686
_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 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28555 0.20968 0.21355 1.00000
  Al2 Al 0.71445 0.79032 0.78645 1.00000
  Al3 Al 0.50090 0.79032 0.21355 1.00000
  Al4 Al 0.49910 0.20968 0.78645 1.00000
  Al5 Al 0.34516 0.64992 0.64194 1.00000
  Al6 Al 0.65484 0.35008 0.35806 1.00000
  Al7 Al 0.01290 0.35008 0.64194 1.00000
  Al8 Al 0.98710 0.64992 0.35806 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
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