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Mg3Pa2H9

Alexandria ALEX

Alex-ID: agm006201372 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Pa2H9
Alex-ID
agm006201372
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.95
ų
Cell a
6.3730
Å
Cell b
6.3730
Å
Cell c
4.7409
Å
α angle
68.09
°
β angle
111.91
°
γ angle
120.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Pa2H9
Pa
2.00 · 14.3%
Mg
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.2036
eV/atom
Corrected total energy
-55.7890
eV
Raw total energy
-55.7890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_595_spg1

Decomposition

PaH3 Mg MgH2

Computed at

2024-02-07 12:39:15

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: agm006201372).

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 agm006201372
data_agm006201372
_cell_length_a     6.37301
_cell_length_b     6.37296
_cell_length_c     4.74094
_cell_angle_alpha  68.09434
_cell_angle_beta   111.90518
_cell_angle_gamma  120.40017
_cell_volume       149.94712
_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
  Pa1 Pa 0.29458 0.70543 0.76987 1.00000
  Pa2 Pa 0.70542 0.29457 0.23013 1.00000
  Mg1 Mg 0.72334 0.72330 0.50003 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.27666 0.27670 0.49997 1.00000
  H1 H 0.95544 0.67327 0.36171 1.00000
  H2 H 0.91153 0.08843 0.27285 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.08847 0.91157 0.72715 1.00000
  H5 H 0.67327 0.95542 0.63827 1.00000
  H6 H 0.32673 0.04458 0.36173 1.00000
  H7 H 0.04456 0.32673 0.63829 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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