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Pr2GaH7

Alexandria ALEX

Alex-ID: agm006201157 · Space group: R-3m (#166)

Basic Information

Formula
Pr2GaH7
Alex-ID
agm006201157
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.61
ų
Cell a
5.1753
Å
Cell b
5.1755
Å
Cell c
7.1481
Å
α angle
111.17
°
β angle
68.80
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GaH7
Pr
2.00 · 20.0%
H
7.00 · 70.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3389
eV/atom
Formation energy
-0.1760
eV/atom
Corrected total energy
-37.0352
eV
Raw total energy
-37.0352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1250
eV
DOS at Fermi level
3.4285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

GaH6 PrH3 Ga

Computed at

2023-11-18 19:16:52

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: agm006201157).

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 agm006201157
data_agm006201157
_cell_length_a     5.17527
_cell_length_b     5.17551
_cell_length_c     7.14814
_cell_angle_alpha  111.16982
_cell_angle_beta   68.80383
_cell_angle_gamma  120.05371
_cell_volume       150.61349
_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
  Pr1 Pr 0.35962 0.96953 0.83774 1.00000
  Pr2 Pr 0.58689 0.74188 0.15573 1.00000
  H1 H 0.10431 0.75647 0.13560 1.00000
  H2 H 0.84244 0.95547 0.85800 1.00000
  H3 H 0.37373 0.48677 0.85797 1.00000
  H4 H 0.10425 0.22476 0.13563 1.00000
  H5 H 0.47329 0.85533 0.49673 1.00000
  H6 H 0.57245 0.22466 0.13564 1.00000
  H7 H 0.84246 0.48675 0.85799 1.00000
  Ga1 Ga 0.97296 0.35576 0.99712 1.00000
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