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Mg5(HPb)2

Alexandria ALEX

Alex-ID: agm007268232 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg5(HPb)2
Alex-ID
agm007268232
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.61
ų
Cell a
4.2795
Å
Cell b
7.2768
Å
Cell c
7.1443
Å
α angle
82.06
°
β angle
73.00
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(HPb)2
Mg
5.00 · 55.6%
H
2.00 · 22.2%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-21.5618
eV
Raw total energy
-21.5618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
2.7129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_657_spg2

Decomposition

Mg2Pb MgH2

Computed at

2024-03-05 07:47:37.978884

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: agm007268232).

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 agm007268232
data_agm007268232
_cell_length_a     4.27949
_cell_length_b     7.27678
_cell_length_c     7.14432
_cell_angle_alpha  82.06045
_cell_angle_beta   73.00468
_cell_angle_gamma  89.45418
_cell_volume       210.61324
_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 0.80437 0.66490 0.40822 1.00000
  Mg2 Mg 0.19563 0.33510 0.59178 1.00000
  Mg3 Mg 0.68141 0.01184 0.66322 1.00000
  Mg4 Mg 0.31859 0.98816 0.33678 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.10914 0.82882 0.20016 1.00000
  H2 H 0.89086 0.17118 0.79984 1.00000
  Pb1 Pb 0.15114 0.69939 0.73619 1.00000
  Pb2 Pb 0.84886 0.30061 0.26381 1.00000
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