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MgH5Pb

Alexandria ALEX

Alex-ID: agm007354876 · Space group: C2/c (#15)

Basic Information

Formula
MgH5Pb
Alex-ID
agm007354876
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.40
ų
Cell a
7.4129
Å
Cell b
7.4129
Å
Cell c
5.6934
Å
α angle
89.59
°
β angle
89.59
°
γ angle
152.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH5Pb
Mg
2.00 · 14.3%
H
10.00 · 71.4%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4261
eV/atom
Formation energy
0.2707
eV/atom
Corrected total energy
-39.2140
eV
Raw total energy
-39.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1196
eV
DOS at Fermi level
1.4057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_618_spg63

Decomposition

MgH6 MgH2 Pb

Computed at

2024-02-07 20:10:01

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: agm007354876).

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 agm007354876
data_agm007354876
_cell_length_a     7.41290
_cell_length_b     7.41290
_cell_length_c     5.69343
_cell_angle_alpha  89.58538
_cell_angle_beta   89.58538
_cell_angle_gamma  152.91132
_cell_volume       142.39907
_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 0.06881 0.93119 0.25000 1.00000
  Mg2 Mg 0.93119 0.06881 0.75000 1.00000
  H1 H 0.71358 0.78612 0.08872 1.00000
  H2 H 0.15527 0.79054 0.97854 1.00000
  H3 H 0.37382 0.62618 0.75000 1.00000
  H4 H 0.20946 0.84473 0.52146 1.00000
  H5 H 0.78612 0.71358 0.58872 1.00000
  H6 H 0.21388 0.28642 0.41128 1.00000
  H7 H 0.79054 0.15527 0.47854 1.00000
  H8 H 0.62618 0.37382 0.25000 1.00000
  H9 H 0.84473 0.20946 0.02146 1.00000
  H10 H 0.28642 0.21388 0.91128 1.00000
  Pb1 Pb 0.33666 0.66334 0.25000 1.00000
  Pb2 Pb 0.66334 0.33666 0.75000 1.00000
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