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Pm2Si2H7

Alexandria ALEX

Alex-ID: agm006339261 · Space group: Cm (#8)

Basic Information

Formula
Pm2Si2H7
Alex-ID
agm006339261
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.74
ų
Cell a
5.8455
Å
Cell b
5.8455
Å
Cell c
4.1222
Å
α angle
70.00
°
β angle
70.00
°
γ angle
91.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Si2H7
Pm
2.00 · 18.2%
Si
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-46.2539
eV
Raw total energy
-46.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1568_spg2

Decomposition

SiH4 PmH3 Si

Computed at

2024-02-24 21:13:32

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: agm006339261).

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 agm006339261
data_agm006339261
_cell_length_a     5.84546
_cell_length_b     5.84546
_cell_length_c     4.12218
_cell_angle_alpha  70.00288
_cell_angle_beta   70.00288
_cell_angle_gamma  91.49444
_cell_volume       122.73818
_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
  Pm1 Pm 0.80097 0.28249 0.05698 1.00000
  Pm2 Pm 0.28249 0.80097 0.05698 1.00000
  Si1 Si 0.17753 0.17753 0.43171 1.00000
  Si2 Si 0.69256 0.69256 0.35031 1.00000
  H1 H 0.41646 0.98528 0.40016 1.00000
  H2 H 0.12142 0.62383 0.72461 1.00000
  H3 H 0.62383 0.12142 0.72461 1.00000
  H4 H 0.98528 0.41646 0.40016 1.00000
  H5 H 0.89423 0.89423 0.30871 1.00000
  H6 H 0.61155 0.61155 0.77628 1.00000
  H7 H 0.39367 0.39367 0.26948 1.00000
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