Navigation

HEAS Data Platform · Materials Science Database

Pr3Fe3Si7

Alexandria ALEX

Alex-ID: agm008409207 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pr3Fe3Si7
Alex-ID
agm008409207
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
227.25
ų
Cell a
13.2066
Å
Cell b
13.2066
Å
Cell c
4.2058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Fe3Si7
Pr
3.00 · 23.1%
Fe
3.00 · 23.1%
Si
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.5616
eV/atom
Corrected total energy
-85.0019
eV
Raw total energy
-85.0019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
11.7730
Total magnetisation
2.8723
μB

Additional Information

Prototype ID

A3B3C7_1_spg38

Decomposition

FeSi2 PrFeSi2 Pr10Si17

Computed at

2024-04-24 02:17:51.917333

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: agm008409207).

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 agm008409207
data_agm008409207
_cell_length_a     13.20658
_cell_length_b     13.20658
_cell_length_c     4.20579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.95278
_cell_volume       227.25356
_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 0.00369 0.99631 0.00000 1.00000
  Pr2 Pr 0.68657 0.31343 0.50000 1.00000
  Pr3 Pr 0.31703 0.68297 0.50000 1.00000
  Fe1 Fe 0.86690 0.13310 0.00000 1.00000
  Fe2 Fe 0.13300 0.86700 0.00000 1.00000
  Fe3 Fe 0.44811 0.55189 0.50000 1.00000
  Si1 Si 0.59610 0.40390 0.00000 1.00000
  Si2 Si 0.40938 0.59062 0.00000 1.00000
  Si3 Si 0.77815 0.22185 0.00000 1.00000
  Si4 Si 0.22229 0.77771 0.00000 1.00000
  Si5 Si 0.90860 0.09140 0.50000 1.00000
  Si6 Si 0.09614 0.90386 0.50000 1.00000
  Si7 Si 0.53403 0.46597 0.50000 1.00000
Get direct link