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Al2AgH8Pb

Alexandria ALEX

Alex-ID: agm007573239 · Space group: P-1 (#2)

Basic Information

Formula
Al2AgH8Pb
Alex-ID
agm007573239
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.54
ų
Cell a
5.0700
Å
Cell b
6.7363
Å
Cell c
6.6053
Å
α angle
105.03
°
β angle
120.23
°
γ angle
109.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2AgH8Pb
Al
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
0.0956
eV/atom
Corrected total energy
-38.8219
eV
Raw total energy
-38.8219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_589_spg2

Decomposition

AlAg4 AlH3 Pb H6Pb

Computed at

2024-02-09 02:11:17

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: agm007573239).

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 agm007573239
data_agm007573239
_cell_length_a     5.07004
_cell_length_b     6.73627
_cell_length_c     6.60531
_cell_angle_alpha  105.02842
_cell_angle_beta   120.23057
_cell_angle_gamma  109.84414
_cell_volume       155.54449
_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
  Al1 Al 0.69560 0.32410 0.12208 1.00000
  Al2 Al 0.30440 0.67590 0.87792 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94934 0.38273 0.65718 1.00000
  H2 H 0.50106 0.73796 0.19457 1.00000
  H3 H 0.05066 0.61727 0.34282 1.00000
  H4 H 0.49894 0.26204 0.80543 1.00000
  H5 H 0.85215 0.15434 0.20463 1.00000
  H6 H 0.14785 0.84566 0.79537 1.00000
  H7 H 0.38689 0.31140 0.16138 1.00000
  H8 H 0.61311 0.68860 0.83862 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
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