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LaPr(YS2)2

Alexandria ALEX

Alex-ID: agm034134894 · Space group: Imma (#74)

Basic Information

Formula
LaPr(YS2)2
Alex-ID
agm034134894
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
368.93
ų
Cell a
8.0506
Å
Cell b
8.0506
Å
Cell c
8.0506
Å
α angle
120.02
°
β angle
119.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr(YS2)2
La
2.00 · 12.5%
Pr
2.00 · 12.5%
Y
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-2.3805
eV/atom
Corrected total energy
-116.3820
eV
Raw total energy
-111.0743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

LaPr2S3 LaY4S5

Computed at

2025-04-01 21:16:22

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: agm034134894).

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 agm034134894
data_agm034134894
_cell_length_a     8.05058
_cell_length_b     8.05058
_cell_length_c     8.05058
_cell_angle_alpha  120.01523
_cell_angle_beta   119.99151
_cell_angle_gamma  89.99416
_cell_volume       368.93060
_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 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75628 0.76817 0.51190 1.00000
  S2 S 0.75628 0.24438 0.98810 1.00000
  S3 S 0.24372 0.75562 0.01190 1.00000
  S4 S 0.24372 0.23183 0.48810 1.00000
  S5 S 0.75683 0.24403 0.51279 1.00000
  S6 S 0.23124 0.24403 0.98721 1.00000
  S7 S 0.76876 0.75597 0.01279 1.00000
  S8 S 0.24317 0.75597 0.48721 1.00000
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