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PrSmSbS

Alexandria ALEX

Alex-ID: agm005199711 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrSmSbS
Alex-ID
agm005199711
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.67
ų
Cell a
5.0540
Å
Cell b
5.0540
Å
Cell c
11.4830
Å
α angle
77.29
°
β angle
77.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmSbS
Pr
2.00 · 25.0%
Sm
2.00 · 25.0%
Sb
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3224
eV/atom
Formation energy
-1.4530
eV/atom
Corrected total energy
-47.1383
eV
Raw total energy
-45.8113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.5515
Total magnetisation
0.0854
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

PrSm4S5 Pr3SmSb4 PrSb

Computed at

2022-07-10 18:53:26.959633

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: agm005199711).

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 agm005199711
data_agm005199711
_cell_length_a     5.05398
_cell_length_b     5.05398
_cell_length_c     11.48304
_cell_angle_alpha  77.28727
_cell_angle_beta   77.28727
_cell_angle_gamma  60.00000
_cell_volume       245.67498
_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
  Pr1 Pr 0.79515 0.79515 0.61454 1.00000
  Pr2 Pr 0.20485 0.20485 0.38546 1.00000
  Sm1 Sm 0.62226 0.62226 0.13322 1.00000
  Sm2 Sm 0.37774 0.37774 0.86678 1.00000
  Sb1 Sb 0.10212 0.10212 0.69364 1.00000
  Sb2 Sb 0.89788 0.89788 0.30636 1.00000
  S1 S 0.70361 0.70361 0.88918 1.00000
  S2 S 0.29639 0.29639 0.11082 1.00000
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