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Pm4Sm3Si4

Alexandria ALEX

Alex-ID: agm003377477 · Space group: Immm (#71)

Basic Information

Formula
Pm4Sm3Si4
Alex-ID
agm003377477
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.83
ų
Cell a
3.8973
Å
Cell b
8.6910
Å
Cell c
9.8443
Å
α angle
116.19
°
β angle
101.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm3Si4
Pm
4.00 · 36.4%
Sm
3.00 · 27.3%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.4959
eV/atom
Corrected total energy
-60.3200
eV
Raw total energy
-60.3200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5084
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

PmSm2 Sm3Si2 Pm2SmSi2

Computed at

2022-02-09 06:45:16.869757

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: agm003377477).

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 agm003377477
data_agm003377477
_cell_length_a     3.89730
_cell_length_b     8.69104
_cell_length_c     9.84428
_cell_angle_alpha  116.19491
_cell_angle_beta   101.41696
_cell_angle_gamma  90.00000
_cell_volume       291.82501
_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 0.32893 0.15196 0.65785 1.00000
  Pm2 Pm 0.67107 0.49411 0.34215 1.00000
  Pm3 Pm 0.67107 0.84804 0.34215 1.00000
  Pm4 Pm 0.32893 0.50589 0.65785 1.00000
  Sm1 Sm 0.09524 0.09524 0.19049 1.00000
  Sm2 Sm 0.90476 0.90476 0.80951 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.27388 0.77388 0.54777 1.00000
  Si2 Si 0.72612 0.22612 0.45223 1.00000
  Si3 Si 0.50000 0.77559 0.00000 1.00000
  Si4 Si 0.50000 0.22441 1.00000 1.00000
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