Navigation

HEAS Data Platform · Materials Science Database

Pm12CoSi6

Alexandria ALEX

Alex-ID: agm003688331 · Space group: R-3 (#148)

Basic Information

Formula
Pm12CoSi6
Alex-ID
agm003688331
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
571.72
ų
Cell a
8.4304
Å
Cell b
8.4304
Å
Cell c
8.4304
Å
α angle
99.44
°
β angle
99.44
°
γ angle
99.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12CoSi6
Pm
12.00 · 63.2%
Co
1.00 · 5.3%
Si
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
-0.3574
eV/atom
Corrected total energy
-103.4598
eV
Raw total energy
-103.4598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1974
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB6C12_44_spg148

Decomposition

PmCoSi Pm3Si2 Pm

Computed at

2022-04-13 06:24:27.344758

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: agm003688331).

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 agm003688331
data_agm003688331
_cell_length_a     8.43040
_cell_length_b     8.43040
_cell_length_c     8.43040
_cell_angle_alpha  99.43897
_cell_angle_beta   99.43897
_cell_angle_gamma  99.43897
_cell_volume       571.71969
_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 0.81472 0.57218 0.43098 1.00000
  Pm2 Pm 0.43098 0.81472 0.57218 1.00000
  Pm3 Pm 0.57218 0.43098 0.81472 1.00000
  Pm4 Pm 0.18528 0.42782 0.56902 1.00000
  Pm5 Pm 0.56902 0.18528 0.42782 1.00000
  Pm6 Pm 0.42782 0.56902 0.18528 1.00000
  Pm7 Pm 0.06445 0.96191 0.31608 1.00000
  Pm8 Pm 0.03809 0.68392 0.93555 1.00000
  Pm9 Pm 0.68392 0.93555 0.03809 1.00000
  Pm10 Pm 0.93555 0.03809 0.68392 1.00000
  Pm11 Pm 0.96191 0.31608 0.06445 1.00000
  Pm12 Pm 0.31608 0.06445 0.96191 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.69879 0.87235 0.37760 1.00000
  Si2 Si 0.62240 0.30121 0.12765 1.00000
  Si3 Si 0.12765 0.62240 0.30121 1.00000
  Si4 Si 0.30121 0.12765 0.62240 1.00000
  Si5 Si 0.37760 0.69879 0.87235 1.00000
  Si6 Si 0.87235 0.37760 0.69879 1.00000
Get direct link