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La(PrS)4

Alexandria ALEX

Alex-ID: agm006044589 · Space group: I4/m (#87)

Basic Information

Formula
La(PrS)4
Alex-ID
agm006044589
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
243.34
ų
Cell a
5.7969
Å
Cell b
7.0978
Å
Cell c
7.0979
Å
α angle
80.38
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrS)4
La
1.00 · 11.1%
Pr
4.00 · 44.4%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-2.0861
eV/atom
Corrected total energy
-59.3475
eV
Raw total energy
-56.6937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

LaPr5S6 LaPr2S3 Pr

Computed at

2023-08-11 00:55:13.458625

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: agm006044589).

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 agm006044589
data_agm006044589
_cell_length_a     5.79687
_cell_length_b     7.09779
_cell_length_c     7.09790
_cell_angle_alpha  80.37968
_cell_angle_beta   65.89872
_cell_angle_gamma  65.89833
_cell_volume       243.34387
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.60393 0.59099 0.20114 1.00000
  Pr2 Pr 0.39607 0.40901 0.79886 1.00000
  Pr3 Pr 0.19473 0.20133 0.40922 1.00000
  Pr4 Pr 0.80527 0.79867 0.59078 1.00000
  S1 S 0.89983 0.40209 0.79825 1.00000
  S2 S 0.10017 0.59791 0.20175 1.00000
  S3 S 0.30182 0.79816 0.59820 1.00000
  S4 S 0.69818 0.20184 0.40180 1.00000
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