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Sm4PSe3

Alexandria ALEX

Alex-ID: agm002233643 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm4PSe3
Alex-ID
agm002233643
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.38
ų
Cell a
5.8655
Å
Cell b
5.8655
Å
Cell c
7.2215
Å
α angle
66.04
°
β angle
66.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4PSe3
P
1.00 · 12.5%
Se
3.00 · 37.5%
Sm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.8043
eV/atom
Corrected total energy
-49.2099
eV
Raw total energy
-49.2099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Sm4PSe3

Computed at

2018-07-04 22:55:35

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: agm002233643).

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 agm002233643
data_agm002233643
_cell_length_a     5.86546
_cell_length_b     5.86546
_cell_length_c     7.22153
_cell_angle_alpha  66.03917
_cell_angle_beta   66.03917
_cell_angle_gamma  90.00029
_cell_volume       203.38440
_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
  P1 P 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 1.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 0.98541 0.48541 0.02919 1.00000
  Sm2 Sm 0.51459 0.01459 0.97081 1.00000
  Sm3 Sm 0.75000 0.75000 0.50000 1.00000
  Sm4 Sm 0.25000 0.25000 0.50000 1.00000
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