Navigation

HEAS Data Platform · Materials Science Database

Pr3SmSi4

Alexandria ALEX

Alex-ID: agm003550147 · Space group: Immm (#71)

Basic Information

Formula
Pr3SmSi4
Alex-ID
agm003550147
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
218.07
ų
Cell a
4.1973
Å
Cell b
6.4163
Å
Cell c
8.9586
Å
α angle
110.98
°
β angle
103.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmSi4
Pr
3.00 · 37.5%
Sm
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
-0.5218
eV/atom
Corrected total energy
-44.9415
eV
Raw total energy
-44.9415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
8.0590
Total magnetisation
0.1947
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

SmSi PrSi

Computed at

2022-03-23 02:35:55.819557

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: agm003550147).

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 agm003550147
data_agm003550147
_cell_length_a     4.19730
_cell_length_b     6.41632
_cell_length_c     8.95863
_cell_angle_alpha  110.98022
_cell_angle_beta   103.54801
_cell_angle_gamma  90.00000
_cell_volume       218.06621
_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 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.19368 0.19366 0.38736 1.00000
  Pr3 Pr 0.80632 0.80634 0.61264 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.36966 0.55167 0.73932 1.00000
  Si2 Si 0.63034 0.44833 0.26068 1.00000
  Si3 Si 0.63032 0.81232 0.26064 1.00000
  Si4 Si 0.36968 0.18768 0.73936 1.00000
Get direct link