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MgPa(AlH4)2

Alexandria ALEX

Alex-ID: agm007483430 · Space group: P-1 (#2)

Basic Information

Formula
MgPa(AlH4)2
Alex-ID
agm007483430
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.68
ų
Cell a
5.4057
Å
Cell b
4.2661
Å
Cell c
7.0308
Å
α angle
88.30
°
β angle
99.44
°
γ angle
134.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPa(AlH4)2
Mg
1.00 · 8.3%
Pa
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-45.8715
eV
Raw total energy
-45.8715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.3338
Total magnetisation
0.9301
μB

Additional Information

Prototype ID

ABC2D8_528_spg2

Decomposition

MgH2 PaH3 Al AlH3

Computed at

2024-08-14 09:00:17.190139

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: agm007483430).

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 agm007483430
data_agm007483430
_cell_length_a     5.40566
_cell_length_b     4.26610
_cell_length_c     7.03084
_cell_angle_alpha  88.30370
_cell_angle_beta   99.43776
_cell_angle_gamma  134.27966
_cell_volume       113.68056
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.59294 0.07576 0.18516 1.00000
  Al2 Al 0.40706 0.92424 0.81484 1.00000
  H1 H 0.18463 0.39552 0.72431 1.00000
  H2 H 0.37415 0.50879 0.19182 1.00000
  H3 H 0.81537 0.60448 0.27569 1.00000
  H4 H 0.62585 0.49121 0.80818 1.00000
  H5 H 0.91310 0.13385 0.38183 1.00000
  H6 H 0.08690 0.86615 0.61817 1.00000
  H7 H 0.35508 0.88823 0.37284 1.00000
  H8 H 0.64492 0.11177 0.62716 1.00000
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