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Mg5H2Pb

Alexandria ALEX

Alex-ID: agm073027865 · Space group: R32 (#155)

Basic Information

Formula
Mg5H2Pb
Alex-ID
agm073027865
Elements
3
Sites
8
Space group
R32 (#155)
Crystal system
trigonal
Volume
146.60
ų
Cell a
6.2803
Å
Cell b
6.2803
Å
Cell c
6.2803
Å
α angle
53.04
°
β angle
53.04
°
γ angle
53.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5H2Pb
Mg
5.00 · 62.5%
H
2.00 · 25.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.0311
eV/atom
Corrected total energy
-18.4097
eV
Raw total energy
-18.4097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
3.0771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_945_spg12

Decomposition

Mg8Pb Mg3Pb MgH2

Computed at

2024-10-28 21:24:54

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: agm073027865).

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 agm073027865
data_agm073027865
_cell_length_a     6.28031
_cell_length_b     6.28031
_cell_length_c     6.28031
_cell_angle_alpha  53.04223
_cell_angle_beta   53.04223
_cell_angle_gamma  53.04223
_cell_volume       146.59642
_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 0.32531 0.00000 0.67469 1.00000
  Mg2 Mg 0.00000 0.67469 0.32531 1.00000
  Mg3 Mg 0.67469 0.32531 0.00000 1.00000
  Mg4 Mg 0.16293 0.16293 0.16293 1.00000
  Mg5 Mg 0.83707 0.83707 0.83707 1.00000
  H1 H 0.28732 0.28732 0.28732 1.00000
  H2 H 0.71268 0.71268 0.71268 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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