Navigation

HEAS Data Platform · Materials Science Database

Sm2Fe4Si3P

Alexandria ALEX

Alex-ID: agm044123647 · Space group: P4mm (#99)

Basic Information

Formula
Sm2Fe4Si3P
Alex-ID
agm044123647
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
151.17
ų
Cell a
3.9570
Å
Cell b
3.9570
Å
Cell c
9.6545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Fe4Si3P
Sm
2.00 · 20.0%
Fe
4.00 · 40.0%
Si
3.00 · 30.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.7479
eV/atom
Corrected total energy
-72.4559
eV
Raw total energy
-72.4559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0705
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C3D4_123_spg99

Decomposition

Fe3Si Sm(FeSi)2 SmP FeSi

Computed at

2024-11-28 02:23:03.740356

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: agm044123647).

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 agm044123647
data_agm044123647
_cell_length_a     3.95703
_cell_length_b     3.95703
_cell_length_c     9.65452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.17142
_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
  Sm1 Sm 0.00000 0.00000 0.00054 1.00000
  Sm2 Sm 0.50000 0.50000 0.50136 1.00000
  Fe1 Fe 0.00000 0.50000 0.24469 1.00000
  Fe2 Fe 0.50000 0.00000 0.75220 1.00000
  Fe3 Fe 0.50000 0.00000 0.24469 1.00000
  Fe4 Fe 0.00000 0.50000 0.75220 1.00000
  Si1 Si 0.00000 0.00000 0.63662 1.00000
  Si2 Si 0.00000 0.00000 0.36468 1.00000
  Si3 Si 0.50000 0.50000 0.86422 1.00000
  P1 P 0.50000 0.50000 0.13879 1.00000
Get direct link