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PmSmS3

Alexandria ALEX

Alex-ID: agm065569540 · Space group: R3c (#161)

Basic Information

Formula
PmSmS3
Alex-ID
agm065569540
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
275.34
ų
Cell a
7.5043
Å
Cell b
7.5043
Å
Cell c
7.5043
Å
α angle
56.60
°
β angle
56.60
°
γ angle
56.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmS3
Pm
2.00 · 20.0%
Sm
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-2.4243
eV/atom
Corrected total energy
-67.9557
eV
Raw total energy
-63.9750
eV

Electronic Structure

Indirect band gap
2.4628
eV
Direct band gap
2.5960
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

PmSmS3

Computed at

2024-10-28 17:14:37

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: agm065569540).

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 agm065569540
data_agm065569540
_cell_length_a     7.50430
_cell_length_b     7.50430
_cell_length_c     7.50430
_cell_angle_alpha  56.59884
_cell_angle_beta   56.59884
_cell_angle_gamma  56.59884
_cell_volume       275.34372
_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
  Pm1 Pm 0.48077 0.48077 0.48077 1.00000
  Pm2 Pm 0.98077 0.98077 0.98077 1.00000
  Sm1 Sm 0.18607 0.18607 0.18607 1.00000
  Sm2 Sm 0.68607 0.68607 0.68607 1.00000
  S1 S 0.38273 0.08115 0.78869 1.00000
  S2 S 0.78869 0.38273 0.08115 1.00000
  S3 S 0.08115 0.78869 0.38273 1.00000
  S4 S 0.58115 0.88273 0.28869 1.00000
  S5 S 0.28869 0.58115 0.88273 1.00000
  S6 S 0.88273 0.28869 0.58115 1.00000
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