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PaGa2H7

Alexandria ALEX

Alex-ID: agm006201229 · Space group: P-1 (#2)

Basic Information

Formula
PaGa2H7
Alex-ID
agm006201229
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
89.22
ų
Cell a
6.0503
Å
Cell b
5.8483
Å
Cell c
6.1509
Å
α angle
138.56
°
β angle
38.58
°
γ angle
122.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGa2H7
H
7.00 · 70.0%
Pa
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.1105
eV/atom
Corrected total energy
-39.3400
eV
Raw total energy
-39.3400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1699
eV
DOS at Fermi level
1.0446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_414_spg2

Decomposition

PaH4 GaH6 Ga

Computed at

2023-11-18 11:28:36

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: agm006201229).

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 agm006201229
data_agm006201229
_cell_length_a     6.05030
_cell_length_b     5.84834
_cell_length_c     6.15092
_cell_angle_alpha  138.55571
_cell_angle_beta   38.58119
_cell_angle_gamma  122.51960
_cell_volume       89.21809
_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 0.92332 0.85566 0.49674 1.00000
  H2 H 0.92490 0.87178 0.82196 1.00000
  H3 H 0.49952 0.45986 0.67356 1.00000
  H4 H 0.12752 0.31664 0.14584 1.00000
  H5 H 0.92160 0.83974 0.17174 1.00000
  H6 H 0.34692 0.25166 0.32011 1.00000
  H7 H 0.71892 0.39488 0.84783 1.00000
  Pa1 Pa 0.92322 0.35571 0.99680 1.00000
  Ga1 Ga 0.32978 0.95582 0.86233 1.00000
  Ga2 Ga 0.51668 0.75565 0.13124 1.00000
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