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Pr2SiH3

Alexandria ALEX

Alex-ID: agm006396995 · Space group: C2/m (#12)

Basic Information

Formula
Pr2SiH3
Alex-ID
agm006396995
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.55
ų
Cell a
6.5486
Å
Cell b
6.5486
Å
Cell c
9.5387
Å
α angle
55.83
°
β angle
55.83
°
γ angle
35.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SiH3
Pr
4.00 · 33.3%
Si
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.6353
eV/atom
Corrected total energy
-57.0435
eV
Raw total energy
-57.0435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0609
eV
DOS at Fermi level
2.2360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

PrSiH PrH2

Computed at

2024-02-27 14:26:44.616954

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: agm006396995).

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 agm006396995
data_agm006396995
_cell_length_a     6.54864
_cell_length_b     6.54864
_cell_length_c     9.53872
_cell_angle_alpha  55.82744
_cell_angle_beta   55.82744
_cell_angle_gamma  35.89090
_cell_volume       193.55291
_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 0.44067 0.44067 0.83800 1.00000
  Pr2 Pr 0.55933 0.55933 0.16200 1.00000
  Pr3 Pr 0.18204 0.18204 0.39482 1.00000
  Pr4 Pr 0.81796 0.81796 0.60518 1.00000
  Si1 Si 0.11505 0.11505 0.88122 1.00000
  Si2 Si 0.88495 0.88495 0.11878 1.00000
  H1 H 0.65068 0.65068 0.56245 1.00000
  H2 H 0.96476 0.96476 0.68848 1.00000
  H3 H 0.38922 0.38922 0.64499 1.00000
  H4 H 0.61078 0.61078 0.35501 1.00000
  H5 H 0.03524 0.03524 0.31152 1.00000
  H6 H 0.34932 0.34932 0.43755 1.00000
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