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Sm4As2PS

Alexandria ALEX

Alex-ID: agm017125718 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Sm4As2PS
Alex-ID
agm017125718
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
200.68
ų
Cell a
7.1686
Å
Cell b
7.1686
Å
Cell c
7.1686
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4As2PS
Sm
4.00 · 50.0%
As
2.00 · 25.0%
P
1.00 · 12.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.7840
eV/atom
Corrected total energy
-52.0028
eV
Raw total energy
-51.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Sm3P2S Sm4As3S Sm6As5S

Computed at

2025-04-01 17:19:57

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: agm017125718).

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 agm017125718
data_agm017125718
_cell_length_a     7.16856
_cell_length_b     7.16856
_cell_length_c     7.16856
_cell_angle_alpha  131.78351
_cell_angle_beta   131.78351
_cell_angle_gamma  70.57116
_cell_volume       200.67812
_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 0.99616 0.49616 0.50000 1.00000
  Sm2 Sm 0.50384 0.00384 0.50000 1.00000
  Sm3 Sm 0.74933 0.74933 0.00000 1.00000
  Sm4 Sm 0.25067 0.25067 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75000 0.25000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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