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AlAgH6

Alexandria ALEX

Alex-ID: agm079343458 · Space group: P1 (#1)

Basic Information

Formula
AlAgH6
Alex-ID
agm079343458
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
94.54
ų
Cell a
4.8970
Å
Cell b
4.9786
Å
Cell c
5.3397
Å
α angle
61.04
°
β angle
89.18
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAgH6
Al
1.00 · 12.5%
Ag
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
0.0120
eV/atom
Corrected total energy
-25.9393
eV
Raw total energy
-25.9393
eV

Electronic Structure

Indirect band gap
3.3715
eV
Direct band gap
3.4299
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

AlH9 Ag AlH3

Computed at

2025-05-28 02:04:06

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: agm079343458).

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 agm079343458
data_agm079343458
_cell_length_a     4.89695
_cell_length_b     4.97857
_cell_length_c     5.33973
_cell_angle_alpha  61.04398
_cell_angle_beta   89.18132
_cell_angle_gamma  60.33981
_cell_volume       94.53834
_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 0.39315 0.09112 0.31085 1.00000
  Ag1 Ag 0.65475 0.56057 0.10428 1.00000
  H1 H 0.54070 0.85065 0.67600 1.00000
  H2 H 0.04541 0.12941 0.21904 1.00000
  H3 H 0.30805 0.51677 0.16392 1.00000
  H4 H 0.11492 0.57538 0.65939 1.00000
  H5 H 0.26856 0.40467 0.68436 1.00000
  H6 H 0.67446 0.87143 0.18217 1.00000
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