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SmPa3S4

Alexandria ALEX

Alex-ID: agm006041817 · Space group: Cmmm (#65)

Basic Information

Formula
SmPa3S4
Alex-ID
agm006041817
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.01
ų
Cell a
3.7767
Å
Cell b
6.8728
Å
Cell c
6.8728
Å
α angle
72.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPa3S4
S
4.00 · 50.0%
Pa
3.00 · 37.5%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-2.0185
eV/atom
Corrected total energy
-65.8772
eV
Raw total energy
-63.2234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.3228
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

SmPa2S3 PaS

Computed at

2023-10-20 03:26:58

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: agm006041817).

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 agm006041817
data_agm006041817
_cell_length_a     3.77669
_cell_length_b     6.87281
_cell_length_c     6.87277
_cell_angle_alpha  72.36912
_cell_angle_beta   90.00230
_cell_angle_gamma  90.00228
_cell_volume       170.01330
_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
  S1 S 0.99996 0.75194 0.74815 1.00000
  S2 S 0.49992 0.75079 0.25066 1.00000
  S3 S 0.99996 0.24828 0.25181 1.00000
  S4 S 0.49999 0.24943 0.74929 1.00000
  Pa1 Pa 0.49996 0.00013 0.49995 1.00000
  Pa2 Pa 0.99996 0.00012 0.99998 1.00000
  Pa3 Pa 0.99995 0.50011 0.49997 1.00000
  Sm1 Sm 0.49996 0.50013 0.99996 1.00000
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