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PmPr3Si4

Alexandria ALEX

Alex-ID: agm003550168 · Space group: Immm (#71)

Basic Information

Formula
PmPr3Si4
Alex-ID
agm003550168
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
218.63
ų
Cell a
4.1878
Å
Cell b
6.4384
Å
Cell c
8.9716
Å
α angle
111.02
°
β angle
103.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Si4
Pm
1.00 · 12.5%
Pr
3.00 · 37.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-0.5177
eV/atom
Corrected total energy
-44.9364
eV
Raw total energy
-44.9364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
7.7764
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

PrSi PmSi

Computed at

2022-03-23 02:35:28.459768

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: agm003550168).

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 agm003550168
data_agm003550168
_cell_length_a     4.18779
_cell_length_b     6.43838
_cell_length_c     8.97163
_cell_angle_alpha  111.01956
_cell_angle_beta   103.49678
_cell_angle_gamma  90.00000
_cell_volume       218.63015
_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 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.19375 0.19378 0.38750 1.00000
  Pr3 Pr 0.80625 0.80622 0.61250 1.00000
  Si1 Si 0.36938 0.55087 0.73877 1.00000
  Si2 Si 0.63062 0.44913 0.26123 1.00000
  Si3 Si 0.63061 0.81203 0.26122 1.00000
  Si4 Si 0.36939 0.18797 0.73878 1.00000
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