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Na(PmSi)2

Alexandria ALEX

Alex-ID: agm003404396 · Space group: C2/c (#15)

Basic Information

Formula
Na(PmSi)2
Alex-ID
agm003404396
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
245.59
ų
Cell a
5.7249
Å
Cell b
8.3112
Å
Cell c
6.0950
Å
α angle
104.45
°
β angle
118.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(PmSi)2
Na
2.00 · 20.0%
Pm
4.00 · 40.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.4241
eV/atom
Corrected total energy
-47.5734
eV
Raw total energy
-47.5734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
5.9581
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

PmSi Na

Computed at

2022-02-11 05:47:30.898925

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: agm003404396).

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 agm003404396
data_agm003404396
_cell_length_a     5.72486
_cell_length_b     8.31124
_cell_length_c     6.09502
_cell_angle_alpha  104.45318
_cell_angle_beta   118.01053
_cell_angle_gamma  90.00000
_cell_volume       245.59011
_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
  Na1 Na 0.83798 0.75000 0.00000 1.00000
  Na2 Na 0.16202 0.25000 1.00000 1.00000
  Pm1 Pm 0.80963 0.14628 0.29125 1.00000
  Pm2 Pm 0.48162 0.64628 0.29125 1.00000
  Pm3 Pm 0.19037 0.85372 0.70875 1.00000
  Pm4 Pm 0.51838 0.35372 0.70875 1.00000
  Si1 Si 0.00320 0.49803 0.69403 1.00000
  Si2 Si 0.30917 0.00197 0.30597 1.00000
  Si3 Si 0.99680 0.50197 0.30597 1.00000
  Si4 Si 0.69083 0.99803 0.69403 1.00000
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