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La2UPdS5

Alexandria ALEX

Alex-ID: agm005159455 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2UPdS5
Alex-ID
agm005159455
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
402.68
ų
Cell a
3.9747
Å
Cell b
8.4772
Å
Cell c
12.2934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2UPdS5
La
4.00 · 22.2%
U
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-2.0160
eV/atom
Corrected total energy
-130.2338
eV
Raw total energy
-123.5992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.7129
Total magnetisation
3.7902
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

UPd8 La2US5 LaPd3S4 La2S3

Computed at

2023-01-19 13:53:14.323184

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: agm005159455).

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 agm005159455
data_agm005159455
_cell_length_a     3.97472
_cell_length_b     8.47724
_cell_length_c     12.29344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.55831
_cell_volume       402.67987
_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 0.89076 0.78151 0.85041 1.00000
  La2 La 0.11754 0.23508 0.69767 1.00000
  La3 La 0.10924 0.21849 0.35041 1.00000
  La4 La 0.88246 0.76492 0.19767 1.00000
  U1 U 0.81969 0.63939 0.52411 1.00000
  U2 U 0.18031 0.36061 0.02411 1.00000
  Pd1 Pd 0.55677 0.11355 0.91795 1.00000
  Pd2 Pd 0.44323 0.88645 0.41795 1.00000
  S1 S 0.34475 0.68951 0.02249 1.00000
  S2 S 0.69941 0.39883 0.86898 1.00000
  S3 S 0.49396 0.98792 0.74292 1.00000
  S4 S 0.30274 0.60549 0.67791 1.00000
  S5 S 0.98045 0.96090 0.52153 1.00000
  S6 S 0.65525 0.31049 0.52249 1.00000
  S7 S 0.30059 0.60117 0.36898 1.00000
  S8 S 0.50604 0.01208 0.24292 1.00000
  S9 S 0.69726 0.39451 0.17791 1.00000
  S10 S 0.01955 0.03910 0.02153 1.00000
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