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Sm2Pa2Te2S5

Alexandria ALEX

Alex-ID: agm004487503 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2Pa2Te2S5
Alex-ID
agm004487503
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
351.45
ų
Cell a
5.2355
Å
Cell b
5.2355
Å
Cell c
13.3457
Å
α angle
101.31
°
β angle
101.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pa2Te2S5
Sm
2.00 · 18.2%
Pa
2.00 · 18.2%
Te
2.00 · 18.2%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-1.7851
eV/atom
Corrected total energy
-75.0011
eV
Raw total energy
-71.6838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.6503
Total magnetisation
0.0140
μB

Additional Information

Prototype ID

A2B2C2D5_17_spg139

Decomposition

PaS2 Sm2Te3 Sm2TeS2

Computed at

2022-06-17 09:56:05.772385

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: agm004487503).

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 agm004487503
data_agm004487503
_cell_length_a     5.23546
_cell_length_b     5.23546
_cell_length_c     13.34570
_cell_angle_alpha  101.31178
_cell_angle_beta   101.31178
_cell_angle_gamma  90.00000
_cell_volume       351.44971
_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 0.33853 0.33853 0.67705 1.00000
  Sm2 Sm 0.66147 0.66147 0.32295 1.00000
  Pa1 Pa 0.10129 0.10129 0.20257 1.00000
  Pa2 Pa 0.89871 0.89871 0.79743 1.00000
  Te1 Te 0.21763 0.21763 0.43525 1.00000
  Te2 Te 0.78237 0.78237 0.56475 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.61205 0.11205 0.22410 1.00000
  S3 S 0.88795 0.38795 0.77590 1.00000
  S4 S 0.11205 0.61205 0.22410 1.00000
  S5 S 0.38795 0.88795 0.77590 1.00000
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