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LaPu3S4

Alexandria ALEX

Alex-ID: agm036336509 · Space group: I4/mmm (#139)

Basic Information

Formula
LaPu3S4
Alex-ID
agm036336509
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.13
ų
Cell a
6.9655
Å
Cell b
6.9655
Å
Cell c
6.9655
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu3S4
La
1.00 · 12.5%
Pu
3.00 · 37.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-2.1732
eV/atom
Corrected total energy
-81.8190
eV
Raw total energy
-79.1652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6395
Total magnetisation
17.1672
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

La2PuS3 PuS

Computed at

2025-01-03 14:18:50

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: agm036336509).

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 agm036336509
data_agm036336509
_cell_length_a     6.96553
_cell_length_b     6.96553
_cell_length_c     6.96553
_cell_angle_alpha  131.77816
_cell_angle_beta   131.77816
_cell_angle_gamma  70.57962
_cell_volume       184.13442
_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
  Pu1 Pu 0.75000 0.25000 0.50000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.24334 0.24334 0.00000 1.00000
  S4 S 0.75666 0.75666 0.00000 1.00000
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