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AlAgH3

Alexandria ALEX

Alex-ID: agm007305102 · Space group: P1 (#1)

Basic Information

Formula
AlAgH3
Alex-ID
agm007305102
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.82
ų
Cell a
5.2446
Å
Cell b
4.9272
Å
Cell c
6.0670
Å
α angle
69.28
°
β angle
49.42
°
γ angle
72.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAgH3
Al
2.00 · 20.0%
Ag
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
0.1379
eV/atom
Corrected total energy
-31.2526
eV
Raw total energy
-31.2526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6400
eV
DOS at Fermi level
0.4599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9999_spg1

Decomposition

Ag AlH3

Computed at

2024-02-10 12:44:19

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: agm007305102).

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 agm007305102
data_agm007305102
_cell_length_a     5.24457
_cell_length_b     4.92720
_cell_length_c     6.06702
_cell_angle_alpha  69.28276
_cell_angle_beta   49.42187
_cell_angle_gamma  72.46814
_cell_volume       110.81683
_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 0.09196 0.85121 0.99585 1.00000
  Al2 Al 0.40751 0.45600 0.56292 1.00000
  Ag1 Ag 0.93272 0.86282 0.64209 1.00000
  Ag2 Ag 0.42271 0.24562 0.09828 1.00000
  H1 H 0.77108 0.66008 0.31623 1.00000
  H2 H 0.09008 0.00676 0.23090 1.00000
  H3 H 0.10417 0.19506 0.80543 1.00000
  H4 H 0.48528 0.68663 0.87090 1.00000
  H5 H 0.63596 0.23318 0.69313 1.00000
  H6 H 0.56453 0.30161 0.28031 1.00000
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