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U3PdS6

Alexandria ALEX

Alex-ID: agm003572235 · Space group: R-3 (#148)

Basic Information

Formula
U3PdS6
Alex-ID
agm003572235
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
477.86
ų
Cell a
7.8185
Å
Cell b
7.8185
Å
Cell c
7.8185
Å
α angle
90.61
°
β angle
90.61
°
γ angle
90.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3PdS6
U
6.00 · 30.0%
Pd
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
-1.4970
eV/atom
Corrected total energy
-157.5848
eV
Raw total energy
-149.6233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
39.7972
Total magnetisation
11.9329
μB

Additional Information

Prototype ID

AB3C6_430_spg148

Decomposition

US2 U2PdS4

Computed at

2022-04-02 08:09:20.966729

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: agm003572235).

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 agm003572235
data_agm003572235
_cell_length_a     7.81852
_cell_length_b     7.81852
_cell_length_c     7.81852
_cell_angle_alpha  90.60659
_cell_angle_beta   90.60659
_cell_angle_gamma  90.60659
_cell_volume       477.86007
_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
  U1 U 0.42195 0.92284 0.75153 1.00000
  U2 U 0.92284 0.75153 0.42195 1.00000
  U3 U 0.24847 0.57805 0.07716 1.00000
  U4 U 0.75153 0.42195 0.92284 1.00000
  U5 U 0.07716 0.24847 0.57805 1.00000
  U6 U 0.57805 0.07716 0.24847 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  S1 S 0.31558 0.91733 0.08739 1.00000
  S2 S 0.08267 0.91261 0.68442 1.00000
  S3 S 0.59159 0.81414 0.46526 1.00000
  S4 S 0.91261 0.68442 0.08267 1.00000
  S5 S 0.46526 0.59159 0.81414 1.00000
  S6 S 0.18586 0.53474 0.40841 1.00000
  S7 S 0.81414 0.46526 0.59159 1.00000
  S8 S 0.53474 0.40841 0.18586 1.00000
  S9 S 0.08739 0.31558 0.91733 1.00000
  S10 S 0.40841 0.18586 0.53474 1.00000
  S11 S 0.91733 0.08739 0.31558 1.00000
  S12 S 0.68442 0.08267 0.91261 1.00000
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