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Mg2H3Pb

Alexandria ALEX

Alex-ID: agm007374638 · Space group: C2/m (#12)

Basic Information

Formula
Mg2H3Pb
Alex-ID
agm007374638
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.95
ų
Cell a
6.1124
Å
Cell b
6.1124
Å
Cell c
8.9754
Å
α angle
80.09
°
β angle
99.91
°
γ angle
148.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H3Pb
Mg
4.00 · 33.3%
H
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.1153
eV/atom
Corrected total energy
-34.6176
eV
Raw total energy
-34.6176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1498
eV
DOS at Fermi level
2.2032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2164_spg12

Decomposition

MgH2 Pb MgPb

Computed at

2025-05-26 21:25:35

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: agm007374638).

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 agm007374638
data_agm007374638
_cell_length_a     6.11243
_cell_length_b     6.11243
_cell_length_c     8.97540
_cell_angle_alpha  80.08875
_cell_angle_beta   99.91125
_cell_angle_gamma  148.58914
_cell_volume       171.95200
_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 0.39946 0.60054 0.25929 1.00000
  Mg2 Mg 0.60054 0.39946 0.74071 1.00000
  Mg3 Mg 0.86943 0.13057 0.56512 1.00000
  Mg4 Mg 0.13057 0.86943 0.43488 1.00000
  H1 H 0.28883 0.71117 0.41376 1.00000
  H2 H 0.93128 0.06872 0.37989 1.00000
  H3 H 0.57120 0.42880 0.33964 1.00000
  H4 H 0.42880 0.57120 0.66036 1.00000
  H5 H 0.06872 0.93128 0.62011 1.00000
  H6 H 0.71117 0.28883 0.58624 1.00000
  Pb1 Pb 0.86242 0.13758 0.94601 1.00000
  Pb2 Pb 0.13758 0.86242 0.05399 1.00000
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