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Pm5Si6

Alexandria ALEX

Alex-ID: agm005538151 · Space group: Cmmm (#65)

Basic Information

Formula
Pm5Si6
Alex-ID
agm005538151
Elements
2
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
248.92
ų
Cell a
4.4106
Å
Cell b
3.9206
Å
Cell c
14.5276
Å
α angle
97.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Si6
Pm
5.00 · 45.5%
Si
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7583
eV/atom
Corrected total energy
-64.6322
eV
Raw total energy
-64.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_8_spg65

Decomposition

Pm5Si6

Computed at

2023-05-29 12:06:24.282667

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: agm005538151).

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 agm005538151
data_agm005538151
_cell_length_a     4.41064
_cell_length_b     3.92062
_cell_length_c     14.52756
_cell_angle_alpha  97.75499
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.91920
_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 0.50000 0.80343 0.60685 1.00000
  Pm2 Pm 0.50000 0.19657 0.39315 1.00000
  Pm3 Pm 0.00000 0.61286 0.22571 1.00000
  Pm4 Pm 0.00000 0.38714 0.77429 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.54090 0.08180 1.00000
  Si2 Si 0.50000 0.45910 0.91820 1.00000
  Si3 Si 0.00000 0.72269 0.44538 1.00000
  Si4 Si 0.00000 0.27731 0.55462 1.00000
  Si5 Si 0.50000 0.90861 0.81723 1.00000
  Si6 Si 0.50000 0.09139 0.18277 1.00000
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