Navigation

HEAS Data Platform · Materials Science Database

Pm(SmSi)4

Alexandria ALEX

Alex-ID: agm003591997 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Pm(SmSi)4
Alex-ID
agm003591997
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
488.68
ų
Cell a
5.9258
Å
Cell b
9.0811
Å
Cell c
9.0811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SmSi)4
Pm
2.00 · 11.1%
Sm
8.00 · 44.4%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2654
eV/atom
Formation energy
-0.4515
eV/atom
Corrected total energy
-98.8008
eV
Raw total energy
-98.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8820
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Sm3Si2 Pm2SmSi2 SmSi

Computed at

2022-04-06 00:10:02.803321

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: agm003591997).

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 agm003591997
data_agm003591997
_cell_length_a     5.92578
_cell_length_b     9.08108
_cell_length_c     9.08108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       488.67559
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.37120 0.31424 0.91487 1.00000
  Sm2 Sm 0.87120 0.58513 0.81424 1.00000
  Sm3 Sm 0.37120 0.68576 0.08513 1.00000
  Sm4 Sm 0.12880 0.18576 0.58513 1.00000
  Sm5 Sm 0.62880 0.91487 0.68576 1.00000
  Sm6 Sm 0.12880 0.81424 0.41487 1.00000
  Sm7 Sm 0.87120 0.41487 0.18576 1.00000
  Sm8 Sm 0.62880 0.08513 0.31424 1.00000
  Si1 Si 0.63771 0.76883 0.36375 1.00000
  Si2 Si 0.63771 0.23117 0.63625 1.00000
  Si3 Si 0.13771 0.86375 0.73117 1.00000
  Si4 Si 0.86229 0.26883 0.86375 1.00000
  Si5 Si 0.86229 0.73117 0.13625 1.00000
  Si6 Si 0.36229 0.36375 0.23117 1.00000
  Si7 Si 0.36229 0.63625 0.76883 1.00000
  Si8 Si 0.13771 0.13625 0.26883 1.00000
Get direct link