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MoH7Pb2

Alexandria ALEX

Alex-ID: agm006205396 · Space group: C2 (#5)

Basic Information

Formula
MoH7Pb2
Alex-ID
agm006205396
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
129.96
ų
Cell a
5.5625
Å
Cell b
5.2762
Å
Cell c
6.1015
Å
α angle
116.69
°
β angle
62.68
°
γ angle
121.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH7Pb2
H
7.00 · 70.0%
Pb
2.00 · 20.0%
Mo
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.1516
eV/atom
Corrected total energy
-39.4104
eV
Raw total energy
-39.4104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

H6Pb MoH Pb

Computed at

2024-02-01 10:29:46

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: agm006205396).

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 agm006205396
data_agm006205396
_cell_length_a     5.56247
_cell_length_b     5.27616
_cell_length_c     6.10154
_cell_angle_alpha  116.68612
_cell_angle_beta   62.67806
_cell_angle_gamma  121.85049
_cell_volume       129.96138
_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
  H1 H 0.96000 0.65975 0.23801 1.00000
  H2 H 0.89328 0.05249 0.75728 1.00000
  H3 H 0.29851 0.34297 0.68926 1.00000
  H4 H 0.00697 0.36534 0.30134 1.00000
  H5 H 0.53362 0.85405 0.49519 1.00000
  H6 H 0.66127 0.24804 0.14023 1.00000
  H7 H 0.91064 0.46737 0.85857 1.00000
  Pb1 Pb 0.31972 0.94213 0.86551 1.00000
  Pb2 Pb 0.60169 0.76960 0.12617 1.00000
  Mo1 Mo 0.04670 0.35566 0.99660 1.00000
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