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Pr3PaSi7

Alexandria ALEX

Alex-ID: agm005992379 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr3PaSi7
Alex-ID
agm005992379
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
479.55
ų
Cell a
4.2556
Å
Cell b
9.7873
Å
Cell c
11.7957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3PaSi7
Pr
6.00 · 27.3%
Pa
2.00 · 9.1%
Si
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.5216
eV/atom
Corrected total energy
-135.0986
eV
Raw total energy
-135.0986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
13.6517
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

Pr3Si4 Pr10Si17 PaSi2

Computed at

2023-08-12 21:20:57.226245

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: agm005992379).

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 agm005992379
data_agm005992379
_cell_length_a     4.25558
_cell_length_b     9.78731
_cell_length_c     11.79566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.55655
_cell_volume       479.54655
_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
  Pr1 Pr 0.10888 0.21775 0.45264 1.00000
  Pr2 Pr 0.89112 0.78225 0.54736 1.00000
  Pr3 Pr 0.24275 0.48550 0.75000 1.00000
  Pr4 Pr 0.75725 0.51450 0.25000 1.00000
  Pr5 Pr 0.10888 0.21775 0.04736 1.00000
  Pr6 Pr 0.89112 0.78225 0.95264 1.00000
  Pa1 Pa 0.95634 0.91269 0.25000 1.00000
  Pa2 Pa 0.04366 0.08731 0.75000 1.00000
  Si1 Si 0.41613 0.83225 0.75000 1.00000
  Si2 Si 0.58387 0.16775 0.25000 1.00000
  Si3 Si 0.49428 0.98857 0.40138 1.00000
  Si4 Si 0.50572 0.01143 0.59862 1.00000
  Si5 Si 0.50572 0.01143 0.90138 1.00000
  Si6 Si 0.49428 0.98857 0.09862 1.00000
  Si7 Si 0.36940 0.73881 0.35161 1.00000
  Si8 Si 0.63060 0.26119 0.64839 1.00000
  Si9 Si 0.26856 0.53713 0.46489 1.00000
  Si10 Si 0.73143 0.46287 0.53511 1.00000
  Si11 Si 0.73143 0.46287 0.96489 1.00000
  Si12 Si 0.26856 0.53713 0.03511 1.00000
  Si13 Si 0.36940 0.73881 0.14839 1.00000
  Si14 Si 0.63060 0.26119 0.85161 1.00000
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