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Ac2Al2H5

Alexandria ALEX

Alex-ID: agm007051827 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Al2H5
Alex-ID
agm007051827
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.57
ų
Cell a
4.6379
Å
Cell b
6.6695
Å
Cell c
4.7115
Å
α angle
110.27
°
β angle
90.71
°
γ angle
92.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al2H5
H
5.00 · 55.6%
Ac
2.00 · 22.2%
Al
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-0.3548
eV/atom
Corrected total energy
-35.0995
eV
Raw total energy
-35.0995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_137_spg6

Decomposition

AcAl4 AcH3 Al

Computed at

2024-01-03 04:38:26.466547

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: agm007051827).

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 agm007051827
data_agm007051827
_cell_length_a     4.63786
_cell_length_b     6.66952
_cell_length_c     4.71147
_cell_angle_alpha  110.26772
_cell_angle_beta   90.70532
_cell_angle_gamma  92.07964
_cell_volume       136.57485
_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
  H1 H 0.50222 0.85421 0.18239 1.00000
  H2 H 0.49778 0.14579 0.81761 1.00000
  H3 H 0.22910 0.35934 0.56303 1.00000
  H4 H 0.77090 0.64066 0.43696 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.27751 0.77043 0.63744 1.00000
  Ac2 Ac 0.72250 0.22957 0.36256 1.00000
  Al1 Al 0.24381 0.37014 0.94560 1.00000
  Al2 Al 0.75619 0.62986 0.05440 1.00000
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