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Pr8Co2Si

Alexandria ALEX

Alex-ID: agm006013441 · Space group: Cm (#8)

Basic Information

Formula
Pr8Co2Si
Alex-ID
agm006013441
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
328.67
ų
Cell a
6.5297
Å
Cell b
7.6753
Å
Cell c
7.6753
Å
α angle
114.09
°
β angle
101.04
°
γ angle
101.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Co2Si
Pr
8.00 · 72.7%
Co
2.00 · 18.2%
Si
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-58.3430
eV
Raw total energy
-58.3430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.3877
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

Pr4Co PrCoSi Pr

Computed at

2023-09-30 03:09:36

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: agm006013441).

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 agm006013441
data_agm006013441
_cell_length_a     6.52970
_cell_length_b     7.67533
_cell_length_c     7.67533
_cell_angle_alpha  114.09259
_cell_angle_beta   101.04261
_cell_angle_gamma  101.04260
_cell_volume       328.66898
_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 0.58488 0.35402 0.08308 1.00000
  Pr2 Pr 0.58488 0.08308 0.35402 1.00000
  Pr3 Pr 0.18586 0.36715 0.36715 1.00000
  Pr4 Pr 0.97553 0.20876 0.79612 1.00000
  Pr5 Pr 0.97553 0.79612 0.20876 1.00000
  Pr6 Pr 0.79264 0.65042 0.65042 1.00000
  Pr7 Pr 0.36659 0.92030 0.64795 1.00000
  Pr8 Pr 0.36659 0.64795 0.92030 1.00000
  Co1 Co 0.48798 0.69032 0.31028 1.00000
  Co2 Co 0.48798 0.31028 0.69032 1.00000
  Si1 Si 0.19120 0.00553 0.00553 1.00000
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