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Pr2(GaH3)3

Alexandria ALEX

Alex-ID: agm006193344 · Space group: P1 (#1)

Basic Information

Formula
Pr2(GaH3)3
Alex-ID
agm006193344
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
163.38
ų
Cell a
6.1053
Å
Cell b
4.1755
Å
Cell c
11.5938
Å
α angle
121.34
°
β angle
84.34
°
γ angle
134.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(GaH3)3
Pr
2.00 · 14.3%
Ga
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.2563
eV/atom
Corrected total energy
-51.4015
eV
Raw total energy
-51.4015
eV

Electronic Structure

Indirect band gap
0.1681
eV
Direct band gap
0.2573
eV
DOS at Fermi level
0.6593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1494_spg1

Decomposition

GaH6 PrH3 Ga

Computed at

2024-02-01 23:48:43

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: agm006193344).

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 agm006193344
data_agm006193344
_cell_length_a     6.10528
_cell_length_b     4.17547
_cell_length_c     11.59381
_cell_angle_alpha  121.34117
_cell_angle_beta   84.34432
_cell_angle_gamma  134.17528
_cell_volume       163.38103
_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 0.30679 0.81437 0.78148 1.00000
  Pr2 Pr 0.68653 0.28670 0.17542 1.00000
  Ga1 Ga 0.34744 0.68595 0.34877 1.00000
  Ga2 Ga 0.03361 0.95627 0.03931 1.00000
  Ga3 Ga 0.62864 0.38508 0.63215 1.00000
  H1 H 0.95863 0.96937 0.50305 1.00000
  H2 H 0.91878 0.21781 0.31679 1.00000
  H3 H 0.46656 0.67559 0.91944 1.00000
  H4 H 0.04512 0.85923 0.66375 1.00000
  H5 H 0.69056 0.92407 0.68789 1.00000
  H6 H 0.31409 0.19749 0.32116 1.00000
  H7 H 0.08206 0.22273 0.50012 1.00000
  H8 H 0.09689 0.48313 0.07181 1.00000
  H9 H 0.42432 0.32223 0.03886 1.00000
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