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Ce(Pm3Si2)2

Alexandria ALEX

Alex-ID: agm003662771 · Space group: P-6m2 (#187)

Basic Information

Formula
Ce(Pm3Si2)2
Alex-ID
agm003662771
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
300.78
ų
Cell a
4.0686
Å
Cell b
9.2393
Å
Cell c
9.2393
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pm3Si2)2
Ce
1.00 · 9.1%
Pm
6.00 · 54.5%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.4348
eV/atom
Corrected total energy
-60.9121
eV
Raw total energy
-60.9121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
17.6742
Total magnetisation
1.5164
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Pm3Si2 CePmSi Pm

Computed at

2022-04-08 13:11:28.687897

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: agm003662771).

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 agm003662771
data_agm003662771
_cell_length_a     4.06862
_cell_length_b     9.23928
_cell_length_c     9.23928
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.78329
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.54078 0.08156 1.00000
  Pm2 Pm 0.50000 0.60805 0.80403 1.00000
  Pm3 Pm 0.00000 0.54078 0.45922 1.00000
  Pm4 Pm 0.00000 0.91844 0.45922 1.00000
  Pm5 Pm 0.50000 0.19597 0.80403 1.00000
  Pm6 Pm 0.50000 0.19597 0.39195 1.00000
  Si1 Si 0.50000 0.83677 0.67353 1.00000
  Si2 Si 0.50000 0.32647 0.16323 1.00000
  Si3 Si 0.50000 0.83677 0.16323 1.00000
  Si4 Si 0.00000 0.33333 0.66667 1.00000
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