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Pr4GaH2

Alexandria ALEX

Alex-ID: agm096326388 · Space group: Pm (#6)

Basic Information

Formula
Pr4GaH2
Alex-ID
agm096326388
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
169.23
ų
Cell a
4.6137
Å
Cell b
4.4854
Å
Cell c
8.4712
Å
α angle
105.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4GaH2
Pr
4.00 · 57.1%
Ga
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
-0.3337
eV/atom
Corrected total energy
-30.9802
eV
Raw total energy
-30.9802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Pr5Ga3 Pr PrH2

Computed at

2025-04-10 19:15:53

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: agm096326388).

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 agm096326388
data_agm096326388
_cell_length_a     4.61369
_cell_length_b     4.48540
_cell_length_c     8.47119
_cell_angle_alpha  105.12559
_cell_angle_beta   90.00108
_cell_angle_gamma  90.00319
_cell_volume       169.23188
_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 0.14279 0.44417 0.16172 1.00000
  Pr2 Pr 0.14295 0.73241 0.70717 1.00000
  Pr3 Pr 0.64296 0.99996 0.43412 1.00000
  Pr4 Pr 0.64295 0.29902 0.83518 1.00000
  Ga1 Ga 0.64241 0.91584 0.07319 1.00000
  H1 H 0.14295 0.30210 0.85763 1.00000
  H2 H 0.14299 0.80651 0.43100 1.00000
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