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Pm(PrSi)4

Alexandria ALEX

Alex-ID: agm003592014 · Space group: P4_2/n (#86)

Basic Information

Formula
Pm(PrSi)4
Alex-ID
agm003592014
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
505.16
ų
Cell a
6.0844
Å
Cell b
9.1119
Å
Cell c
9.1119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PrSi)4
Pm
2.00 · 11.1%
Pr
8.00 · 44.4%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
-0.4452
eV/atom
Corrected total energy
-99.1706
eV
Raw total energy
-99.1706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
17.0947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Pm(PrSi)2 PrSi

Computed at

2022-04-06 00:09:40.831070

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: agm003592014).

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 agm003592014
data_agm003592014
_cell_length_a     6.08440
_cell_length_b     9.11187
_cell_length_c     9.11187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.16433
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.36435 0.30122 0.92177 1.00000
  Pr2 Pr 0.86435 0.57823 0.80122 1.00000
  Pr3 Pr 0.36435 0.69878 0.07823 1.00000
  Pr4 Pr 0.13565 0.19878 0.57823 1.00000
  Pr5 Pr 0.63565 0.92177 0.69878 1.00000
  Pr6 Pr 0.13565 0.80122 0.42177 1.00000
  Pr7 Pr 0.86435 0.42177 0.19878 1.00000
  Pr8 Pr 0.63565 0.07823 0.30122 1.00000
  Si1 Si 0.64810 0.76244 0.36600 1.00000
  Si2 Si 0.64810 0.23756 0.63400 1.00000
  Si3 Si 0.14810 0.86600 0.73756 1.00000
  Si4 Si 0.85190 0.26244 0.86600 1.00000
  Si5 Si 0.85190 0.73756 0.13400 1.00000
  Si6 Si 0.35190 0.36600 0.23756 1.00000
  Si7 Si 0.35190 0.63400 0.76244 1.00000
  Si8 Si 0.14810 0.13400 0.26244 1.00000
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