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Ac2GaH7

Alexandria ALEX

Alex-ID: agm006201162 · Space group: P1 (#1)

Basic Information

Formula
Ac2GaH7
Alex-ID
agm006201162
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.13
ų
Cell a
4.6036
Å
Cell b
4.9746
Å
Cell c
8.5697
Å
α angle
107.20
°
β angle
54.17
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2GaH7
H
7.00 · 70.0%
Ac
2.00 · 20.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
-0.2757
eV/atom
Corrected total energy
-36.6815
eV
Raw total energy
-36.6815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1502
eV
DOS at Fermi level
2.0175
Total magnetisation
0.2027
μB

Additional Information

Prototype ID

AB2C7_544_spg71

Decomposition

Ac(GaH4)3 AcH3 Ga

Computed at

2023-11-18 15:05:08

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: agm006201162).

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 agm006201162
data_agm006201162
_cell_length_a     4.60358
_cell_length_b     4.97457
_cell_length_c     8.56974
_cell_angle_alpha  107.19747
_cell_angle_beta   54.17417
_cell_angle_gamma  119.76530
_cell_volume       138.12562
_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 0.08159 0.74491 0.08897 1.00000
  H2 H 0.80602 0.96978 0.91346 1.00000
  H3 H 0.41218 0.46255 0.79507 1.00000
  H4 H 0.05969 0.22682 0.12466 1.00000
  H5 H 0.76592 0.82174 0.41557 1.00000
  H6 H 0.47869 0.26273 0.21919 1.00000
  H7 H 0.82104 0.48787 0.88587 1.00000
  Ac1 Ac 0.47923 0.97551 0.75313 1.00000
  Ac2 Ac 0.38788 0.74644 0.26766 1.00000
  Ga1 Ga 0.94015 0.35903 0.00458 1.00000
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