Navigation

HEAS Data Platform · Materials Science Database

LaPrSbS

Alexandria ALEX

Alex-ID: agm005199696 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaPrSbS
Alex-ID
agm005199696
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.28
ų
Cell a
5.1490
Å
Cell b
5.1490
Å
Cell c
11.6348
Å
α angle
77.22
°
β angle
77.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrSbS
La
2.00 · 25.0%
Pr
2.00 · 25.0%
Sb
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3387
eV/atom
Formation energy
-1.5071
eV/atom
Corrected total energy
-47.9790
eV
Raw total energy
-46.6521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.2586
Total magnetisation
0.2663
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

LaPr3Sb4 PrSb La4PrS5

Computed at

2022-07-11 16:09:42.041021

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: agm005199696).

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 agm005199696
data_agm005199696
_cell_length_a     5.14904
_cell_length_b     5.14904
_cell_length_c     11.63484
_cell_angle_alpha  77.21596
_cell_angle_beta   77.21596
_cell_angle_gamma  60.00000
_cell_volume       258.27581
_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
  La1 La 0.79390 0.79390 0.61829 1.00000
  La2 La 0.20610 0.20610 0.38171 1.00000
  Pr1 Pr 0.62243 0.62243 0.13271 1.00000
  Pr2 Pr 0.37757 0.37757 0.86729 1.00000
  Sb1 Sb 0.10272 0.10272 0.69184 1.00000
  Sb2 Sb 0.89728 0.89728 0.30816 1.00000
  S1 S 0.70460 0.70460 0.88620 1.00000
  S2 S 0.29540 0.29540 0.11380 1.00000
Get direct link