Navigation

HEAS Data Platform · Materials Science Database

Mg3H9Pb2

Alexandria ALEX

Alex-ID: agm006201145 · Space group: P-1 (#2)

Basic Information

Formula
Mg3H9Pb2
Alex-ID
agm006201145
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.40
ų
Cell a
4.8748
Å
Cell b
5.2175
Å
Cell c
10.5793
Å
α angle
89.72
°
β angle
111.52
°
γ angle
122.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H9Pb2
Pb
2.00 · 14.3%
Mg
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2664
eV/atom
Formation energy
0.0694
eV/atom
Corrected total energy
-40.3859
eV
Raw total energy
-40.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_975_spg2

Decomposition

MgH6 MgH2 Pb

Computed at

2024-02-02 02:57:10

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: agm006201145).

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 agm006201145
data_agm006201145
_cell_length_a     4.87479
_cell_length_b     5.21745
_cell_length_c     10.57927
_cell_angle_alpha  89.72446
_cell_angle_beta   111.51694
_cell_angle_gamma  122.59935
_cell_volume       204.40483
_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
  Pb1 Pb 0.46505 0.73153 0.60904 1.00000
  Pb2 Pb 0.53495 0.26847 0.39096 1.00000
  Mg1 Mg 0.51009 0.75391 0.13159 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.48991 0.24609 0.86841 1.00000
  H1 H 0.64987 0.56829 0.27689 1.00000
  H2 H 0.62173 0.04452 0.28264 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.37827 0.95548 0.71736 1.00000
  H5 H 0.95984 0.97482 0.82036 1.00000
  H6 H 0.04016 0.02518 0.17964 1.00000
  H7 H 0.35013 0.43171 0.72311 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link