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SmPaSe4

Alexandria ALEX

Alex-ID: agm005778952 · Space group: C2/m (#12)

Basic Information

Formula
SmPaSe4
Alex-ID
agm005778952
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.22
ų
Cell a
4.2358
Å
Cell b
7.9949
Å
Cell c
7.2561
Å
α angle
116.42
°
β angle
90.00
°
γ angle
105.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPaSe4
Sm
1.00 · 16.7%
Pa
1.00 · 16.7%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5406
eV/atom
Corrected total energy
-37.4281
eV
Raw total energy
-37.4281
eV

Electronic Structure

Indirect band gap
1.1444
eV
Direct band gap
1.1501
eV
DOS at Fermi level
-0.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1490_spg12

Decomposition

SmPaSe4

Computed at

2023-07-31 07:44:21.053935

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: agm005778952).

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 agm005778952
data_agm005778952
_cell_length_a     4.23584
_cell_length_b     7.99485
_cell_length_c     7.25609
_cell_angle_alpha  116.41697
_cell_angle_beta   90.00000
_cell_angle_gamma  105.36164
_cell_volume       210.22045
_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 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.61061 0.22122 0.29240 1.00000
  Se2 Se 0.88919 0.77839 0.24132 1.00000
  Se3 Se 0.38939 0.77878 0.70760 1.00000
  Se4 Se 0.11081 0.22161 0.75868 1.00000
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