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Pm5Al2Si5

Alexandria ALEX

Alex-ID: agm003373530 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Al2Si5
Alex-ID
agm003373530
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.49
ų
Cell a
4.1736
Å
Cell b
7.7444
Å
Cell c
11.6407
Å
α angle
128.72
°
β angle
90.00
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Al2Si5
Pm
5.00 · 41.7%
Al
2.00 · 16.7%
Si
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.6055
eV/atom
Corrected total energy
-65.6250
eV
Raw total energy
-65.6250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

PmAlSi PmSi

Computed at

2022-02-08 15:14:52.134984

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: agm003373530).

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 agm003373530
data_agm003373530
_cell_length_a     4.17358
_cell_length_b     7.74436
_cell_length_c     11.64073
_cell_angle_alpha  128.72058
_cell_angle_beta   90.00000
_cell_angle_gamma  105.63208
_cell_volume       275.48772
_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 0.00000 0.50000 1.00000
  Pm2 Pm 0.60420 0.20840 0.92241 1.00000
  Pm3 Pm 0.69737 0.39473 0.32849 1.00000
  Pm4 Pm 0.30263 0.60527 0.67151 1.00000
  Pm5 Pm 0.39580 0.79160 0.07759 1.00000
  Al1 Al 0.14467 0.28933 0.75977 1.00000
  Al2 Al 0.85533 0.71067 0.24023 1.00000
  Si1 Si 0.06346 0.12693 0.35738 1.00000
  Si2 Si 0.76028 0.52057 0.82452 1.00000
  Si3 Si 0.23972 0.47943 0.17548 1.00000
  Si4 Si 0.93654 0.87307 0.64262 1.00000
  Si5 Si 0.00000 0.00000 0.00000 1.00000
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