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Ag2H5Pb2

Alexandria ALEX

Alex-ID: agm007135608 · Space group: Imma (#74)

Basic Information

Formula
Ag2H5Pb2
Alex-ID
agm007135608
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
243.94
ų
Cell a
9.1064
Å
Cell b
9.1064
Å
Cell c
9.1064
Å
α angle
145.20
°
β angle
145.33
°
γ angle
49.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2H5Pb2
Ag
4.00 · 22.2%
H
10.00 · 55.6%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3645
eV/atom
Formation energy
0.3320
eV/atom
Corrected total energy
-52.6590
eV
Raw total energy
-52.6590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1388
eV
DOS at Fermi level
2.7048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

H6Pb Ag Pb

Computed at

2024-01-27 15:48:48.997222

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: agm007135608).

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 agm007135608
data_agm007135608
_cell_length_a     9.10641
_cell_length_b     9.10641
_cell_length_c     9.10641
_cell_angle_alpha  145.20411
_cell_angle_beta   145.33447
_cell_angle_gamma  49.93349
_cell_volume       243.93634
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.24136 0.25000 0.99136 1.00000
  Ag4 Ag 0.75864 0.75000 0.00864 1.00000
  H1 H 0.77697 0.77697 0.50000 1.00000
  H2 H 0.22303 0.72303 0.00000 1.00000
  H3 H 0.77697 0.27697 0.00000 1.00000
  H4 H 0.22303 0.22303 0.50000 1.00000
  H5 H 0.13510 0.14052 0.99459 1.00000
  H6 H 0.86490 0.85948 0.00541 1.00000
  H7 H 0.64593 0.64052 0.00541 1.00000
  H8 H 0.35407 0.35948 0.99459 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.11506 0.63421 0.48085 1.00000
  Pb2 Pb 0.88494 0.36579 0.51915 1.00000
  Pb3 Pb 0.65337 0.13421 0.51915 1.00000
  Pb4 Pb 0.34663 0.86579 0.48085 1.00000
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