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Al8AgH4

Alexandria ALEX

Alex-ID: agm098323167 · Space group: P1 (#1)

Basic Information

Formula
Al8AgH4
Alex-ID
agm098323167
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
189.36
ų
Cell a
3.4395
Å
Cell b
7.9687
Å
Cell c
8.4225
Å
α angle
59.36
°
β angle
73.33
°
γ angle
76.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8AgH4
Al
8.00 · 61.5%
Ag
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
0.1630
eV/atom
Corrected total energy
-43.6550
eV
Raw total energy
-43.6550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_830_spg1

Decomposition

Al2Ag Al AlH3

Computed at

2025-04-29 22:38:00

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: agm098323167).

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 agm098323167
data_agm098323167
_cell_length_a     3.43949
_cell_length_b     7.96869
_cell_length_c     8.42252
_cell_angle_alpha  59.35848
_cell_angle_beta   73.33086
_cell_angle_gamma  76.91536
_cell_volume       189.36485
_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 0.50308 0.25152 0.27976 1.00000
  Al2 Al 0.38300 0.57438 0.95071 1.00000
  Al3 Al 0.60303 0.56149 0.61754 1.00000
  Al4 Al 0.23535 0.27435 0.61471 1.00000
  Al5 Al 0.66697 0.88813 0.27650 1.00000
  Al6 Al 0.85734 0.52183 0.29408 1.00000
  Al7 Al 0.53602 0.21332 0.94718 1.00000
  Al8 Al 0.44471 0.91531 0.61521 1.00000
  Ag1 Ag 0.13752 0.93031 0.94148 1.00000
  H1 H 0.14083 0.87471 0.32722 1.00000
  H2 H 0.90750 0.56996 0.91626 1.00000
  H3 H 0.12636 0.51073 0.62600 1.00000
  H4 H 0.95830 0.91395 0.59335 1.00000
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