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Pm2Co3Si5

Alexandria ALEX

Alex-ID: agm005586771 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Co3Si5
Alex-ID
agm005586771
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
308.73
ų
Cell a
5.5879
Å
Cell b
8.0557
Å
Cell c
8.0557
Å
α angle
91.67
°
β angle
68.59
°
γ angle
68.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Co3Si5
Pm
4.00 · 20.0%
Co
6.00 · 30.0%
Si
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7344
eV/atom
Corrected total energy
-130.6634
eV
Raw total energy
-130.6633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
10.1573
Total magnetisation
0.8455
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

PmCoSi2 CoSi

Computed at

2023-06-25 09:50:00.324710

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: agm005586771).

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 agm005586771
data_agm005586771
_cell_length_a     5.58786
_cell_length_b     8.05565
_cell_length_c     8.05565
_cell_angle_alpha  91.66864
_cell_angle_beta   68.58952
_cell_angle_gamma  68.58952
_cell_volume       308.72932
_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 0.26738 0.86895 0.60090 1.00000
  Pm2 Pm 0.23262 0.39910 0.13105 1.00000
  Pm3 Pm 0.73262 0.13105 0.39910 1.00000
  Pm4 Pm 0.76738 0.60090 0.86895 1.00000
  Co1 Co 0.07406 0.26325 0.53721 1.00000
  Co2 Co 0.42594 0.46279 0.73675 1.00000
  Co3 Co 0.92594 0.73675 0.46279 1.00000
  Co4 Co 0.57406 0.53721 0.26325 1.00000
  Co5 Co 0.25000 0.99555 0.00445 1.00000
  Co6 Co 0.75000 0.00445 0.99555 1.00000
  Si1 Si 0.34493 0.05733 0.25894 1.00000
  Si2 Si 0.15507 0.74106 0.94267 1.00000
  Si3 Si 0.65507 0.94267 0.74106 1.00000
  Si4 Si 0.84493 0.25894 0.05733 1.00000
  Si5 Si 0.25000 0.23218 0.76782 1.00000
  Si6 Si 0.75000 0.76782 0.23218 1.00000
  Si7 Si 0.25000 0.48959 0.51041 1.00000
  Si8 Si 0.75000 0.51041 0.48959 1.00000
  Si9 Si 0.25000 0.78264 0.21736 1.00000
  Si10 Si 0.75000 0.21736 0.78264 1.00000
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