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Pr2Si2H5

Alexandria ALEX

Alex-ID: agm007299238 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Si2H5
Alex-ID
agm007299238
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.34
ų
Cell a
6.2822
Å
Cell b
6.2822
Å
Cell c
4.7973
Å
α angle
78.76
°
β angle
78.76
°
γ angle
36.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si2H5
Pr
2.00 · 22.2%
Si
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
-0.2828
eV/atom
Corrected total energy
-39.1578
eV
Raw total energy
-39.1578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_239_spg12

Decomposition

PrSiH PrH3 Si

Computed at

2024-02-08 16:27:14

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: agm007299238).

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 agm007299238
data_agm007299238
_cell_length_a     6.28222
_cell_length_b     6.28222
_cell_length_c     4.79735
_cell_angle_alpha  78.75928
_cell_angle_beta   78.75928
_cell_angle_gamma  36.54748
_cell_volume       110.34481
_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 0.64760 0.64760 0.77233 1.00000
  Pr2 Pr 0.35240 0.35240 0.22767 1.00000
  Si1 Si 0.92250 0.92250 0.70167 1.00000
  Si2 Si 0.07750 0.07750 0.29833 1.00000
  H1 H 0.55793 0.55793 0.27065 1.00000
  H2 H 0.44207 0.44207 0.72935 1.00000
  H3 H 0.75538 0.75538 0.31112 1.00000
  H4 H 0.24462 0.24462 0.68888 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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