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LaPr3S4

Alexandria ALEX

Alex-ID: agm006017598 · Space group: P2/c (#13)

Basic Information

Formula
LaPr3S4
Alex-ID
agm006017598
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
394.91
ų
Cell a
7.1538
Å
Cell b
7.1527
Å
Cell c
8.1829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr3S4
Pr
6.00 · 37.5%
S
8.00 · 50.0%
La
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.3939
eV/atom
Corrected total energy
-109.8811
eV
Raw total energy
-104.5734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.9892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

LaPr5S6 LaPr2S3

Computed at

2023-10-06 13:49:38.114222

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: agm006017598).

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 agm006017598
data_agm006017598
_cell_length_a     7.15384
_cell_length_b     7.15266
_cell_length_c     8.18292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.41366
_cell_volume       394.90528
_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 0.75000 0.00000 0.37567 1.00000
  Pr2 Pr 0.25000 0.00000 0.62433 1.00000
  Pr3 Pr 0.75000 0.50000 0.62431 1.00000
  Pr4 Pr 0.75000 0.50000 0.12581 1.00000
  Pr5 Pr 0.25000 0.50000 0.37569 1.00000
  Pr6 Pr 0.25000 0.50000 0.87419 1.00000
  S1 S 0.00053 0.25052 0.62447 1.00000
  S2 S 0.50015 0.25122 0.87450 1.00000
  S3 S 0.50053 0.25052 0.37553 1.00000
  S4 S 0.00015 0.25122 0.12550 1.00000
  S5 S 0.99985 0.74878 0.87450 1.00000
  S6 S 0.49947 0.74948 0.62447 1.00000
  S7 S 0.49985 0.74878 0.12550 1.00000
  S8 S 0.99947 0.74948 0.37553 1.00000
  La1 La 0.75000 0.00000 0.87426 1.00000
  La2 La 0.25000 0.00000 0.12574 1.00000
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