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PaGa2H8Rh

Alexandria ALEX

Alex-ID: agm007227563 · Space group: P-1 (#2)

Basic Information

Formula
PaGa2H8Rh
Alex-ID
agm007227563
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.74
ų
Cell a
4.1316
Å
Cell b
5.6442
Å
Cell c
7.3664
Å
α angle
105.56
°
β angle
117.04
°
γ angle
111.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGa2H8Rh
Pa
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.1111
eV/atom
Corrected total energy
-50.1595
eV
Raw total energy
-50.1595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.9908
Total magnetisation
0.5778
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

Ga17Rh10 PaH4 GaH9 H2

Computed at

2024-01-28 13:57:00.995038

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: agm007227563).

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 agm007227563
data_agm007227563
_cell_length_a     4.13161
_cell_length_b     5.64416
_cell_length_c     7.36643
_cell_angle_alpha  105.55938
_cell_angle_beta   117.03868
_cell_angle_gamma  111.73272
_cell_volume       120.73521
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.43738 0.06715 0.67780 1.00000
  Ga2 Ga 0.56262 0.93285 0.32220 1.00000
  H1 H 0.06151 0.33674 0.08361 1.00000
  H2 H 0.44432 0.74418 0.79303 1.00000
  H3 H 0.90875 0.99166 0.21136 1.00000
  H4 H 0.93849 0.66326 0.91639 1.00000
  H5 H 0.55568 0.25582 0.20697 1.00000
  H6 H 0.09125 0.00834 0.78864 1.00000
  H7 H 0.97225 0.35103 0.55535 1.00000
  H8 H 0.02775 0.64897 0.44465 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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