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La4PrS5

Alexandria ALEX

Alex-ID: agm014692653 · Space group: I4/m (#87)

Basic Information

Formula
La4PrS5
Alex-ID
agm014692653
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
251.95
ų
Cell a
7.1823
Å
Cell b
7.1823
Å
Cell c
7.1823
Å
α angle
99.58
°
β angle
99.58
°
γ angle
131.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrS5
La
4.00 · 40.0%
Pr
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.4745
eV/atom
Corrected total energy
-69.8762
eV
Raw total energy
-66.5589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

La4PrS5

Computed at

2024-11-13 18:42:42.862382

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: agm014692653).

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 agm014692653
data_agm014692653
_cell_length_a     7.18226
_cell_length_b     7.18226
_cell_length_c     7.18226
_cell_angle_alpha  99.57609
_cell_angle_beta   99.57609
_cell_angle_gamma  131.85789
_cell_volume       251.94958
_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 0.39971 0.79968 0.19939 1.00000
  La2 La 0.79968 0.60029 0.39997 1.00000
  La3 La 0.20032 0.39971 0.60003 1.00000
  La4 La 0.60029 0.20032 0.80061 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.29932 0.09965 0.39897 1.00000
  S2 S 0.70068 0.90035 0.60103 1.00000
  S3 S 0.09965 0.70068 0.80033 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.90035 0.29932 0.19967 1.00000
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