Navigation

HEAS Data Platform · Materials Science Database

Al5AgH8

Alexandria ALEX

Alex-ID: agm007018719 · Space group: Cm (#8)

Basic Information

Formula
Al5AgH8
Alex-ID
agm007018719
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
164.32
ų
Cell a
6.7240
Å
Cell b
6.7240
Å
Cell c
8.2918
Å
α angle
42.40
°
β angle
42.40
°
γ angle
48.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5AgH8
Al
5.00 · 35.7%
Ag
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.1132
eV/atom
Corrected total energy
-45.9120
eV
Raw total energy
-45.9120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2742
eV
DOS at Fermi level
0.8608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_375_spg8

Decomposition

Al2Ag Al AlH3

Computed at

2024-01-28 11:11:48.299658

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: agm007018719).

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 agm007018719
data_agm007018719
_cell_length_a     6.72399
_cell_length_b     6.72399
_cell_length_c     8.29184
_cell_angle_alpha  42.40142
_cell_angle_beta   42.40142
_cell_angle_gamma  48.21565
_cell_volume       164.31578
_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 0.07127 0.07127 0.94817 1.00000
  Al2 Al 0.41050 0.41050 0.83822 1.00000
  Al3 Al 0.02765 0.49757 0.48723 1.00000
  Al4 Al 0.49757 0.02765 0.48723 1.00000
  Al5 Al 0.96506 0.96506 0.52595 1.00000
  Ag1 Ag 0.54398 0.54398 0.96466 1.00000
  H1 H 0.72595 0.17325 0.39818 1.00000
  H2 H 0.17325 0.72595 0.39818 1.00000
  H3 H 0.81937 0.81937 0.30945 1.00000
  H4 H 0.74952 0.74952 0.86757 1.00000
  H5 H 0.27457 0.78704 0.60555 1.00000
  H6 H 0.78704 0.27457 0.60555 1.00000
  H7 H 0.25676 0.25676 0.86188 1.00000
  H8 H 0.20303 0.20303 0.20129 1.00000
Get direct link