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Al2AgH8Pt

Alexandria ALEX

Alex-ID: agm007206005 · Space group: P-1 (#2)

Basic Information

Formula
Al2AgH8Pt
Alex-ID
agm007206005
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.25
ų
Cell a
6.2342
Å
Cell b
4.0469
Å
Cell c
6.4783
Å
α angle
129.63
°
β angle
88.69
°
γ angle
75.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2AgH8Pt
Al
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.0687
eV/atom
Corrected total energy
-43.1729
eV
Raw total energy
-43.1729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1193_spg12

Decomposition

Al3Pt2 AlH9 H2 Ag

Computed at

2024-01-30 09:00:12.132273

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: agm007206005).

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 agm007206005
data_agm007206005
_cell_length_a     6.23422
_cell_length_b     4.04686
_cell_length_c     6.47834
_cell_angle_alpha  129.62919
_cell_angle_beta   88.68889
_cell_angle_gamma  75.58539
_cell_volume       118.24803
_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 0.75819 0.49470 0.91865 1.00000
  Al2 Al 0.24181 0.50530 0.08135 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  H1 H 0.71483 0.24993 0.60446 1.00000
  H2 H 0.90792 0.83251 0.72143 1.00000
  H3 H 0.28517 0.75007 0.39554 1.00000
  H4 H 0.48965 0.12430 0.85106 1.00000
  H5 H 0.51035 0.87570 0.14894 1.00000
  H6 H 0.23759 0.56520 0.77123 1.00000
  H7 H 0.76241 0.43480 0.22877 1.00000
  H8 H 0.09208 0.16749 0.27857 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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