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La2PrS3

Alexandria ALEX

Alex-ID: agm016008166 · Space group: C2/m (#12)

Basic Information

Formula
La2PrS3
Alex-ID
agm016008166
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.66
ų
Cell a
7.1745
Å
Cell b
7.1745
Å
Cell c
7.1636
Å
α angle
80.37
°
β angle
99.63
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrS3
La
4.00 · 33.3%
Pr
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.4585
eV/atom
Corrected total energy
-83.5445
eV
Raw total energy
-79.5637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
5.9086
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

La2PrS3

Computed at

2024-12-04 14:26:28

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: agm016008166).

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 agm016008166
data_agm016008166
_cell_length_a     7.17452
_cell_length_b     7.17452
_cell_length_c     7.16361
_cell_angle_alpha  80.36907
_cell_angle_beta   99.63093
_cell_angle_gamma  59.92521
_cell_volume       300.65998
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.83311 0.83311 0.00000 1.00000
  La4 La 0.16689 0.16689 0.00000 1.00000
  Pr1 Pr 0.66702 0.66702 0.50000 1.00000
  Pr2 Pr 0.33298 0.33298 0.50000 1.00000
  S1 S 0.74859 0.25141 0.74855 1.00000
  S2 S 0.25141 0.74859 0.25145 1.00000
  S3 S 0.08296 0.58295 0.74884 1.00000
  S4 S 0.41705 0.91704 0.74884 1.00000
  S5 S 0.58295 0.08296 0.25116 1.00000
  S6 S 0.91704 0.41705 0.25116 1.00000
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