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Pr6Si2H

Alexandria ALEX

Alex-ID: agm097367307 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr6Si2H
Alex-ID
agm097367307
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.54
ų
Cell a
4.8581
Å
Cell b
4.8581
Å
Cell c
9.6833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Si2H
Pr
6.00 · 66.7%
Si
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-45.3098
eV
Raw total energy
-45.3098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1978
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Pr3Si2 Pr PrH2

Computed at

2025-04-07 00:04:20

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: agm097367307).

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 agm097367307
data_agm097367307
_cell_length_a     4.85808
_cell_length_b     4.85808
_cell_length_c     9.68335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.53652
_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 0.00000 0.00000 0.75475 1.00000
  Pr2 Pr 0.00000 0.00000 0.24525 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Pr5 Pr 0.50000 0.00000 0.50000 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.75060 1.00000
  Si2 Si 0.50000 0.50000 0.24940 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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