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U4PaS10

Alexandria ALEX

Alex-ID: agm005999596 · Space group: I4/m (#87)

Basic Information

Formula
U4PaS10
Alex-ID
agm005999596
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
337.30
ų
Cell a
6.4624
Å
Cell b
7.9142
Å
Cell c
7.9142
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4PaS10
U
4.00 · 26.7%
Pa
1.00 · 6.7%
S
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.8894
eV/atom
Corrected total energy
-124.2662
eV
Raw total energy
-117.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9876
Total magnetisation
9.0032
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

U2PaS6 US2

Computed at

2023-08-08 17:14:49.961269

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: agm005999596).

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 agm005999596
data_agm005999596
_cell_length_a     6.46236
_cell_length_b     7.91425
_cell_length_c     7.91425
_cell_angle_alpha  80.40471
_cell_angle_beta   65.90354
_cell_angle_gamma  65.90354
_cell_volume       337.30153
_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 0.40054 0.79850 0.40042 1.00000
  U2 U 0.80096 0.59958 0.79850 1.00000
  U3 U 0.19904 0.40042 0.20150 1.00000
  U4 U 0.59946 0.20150 0.59958 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25000 0.50000 0.50000 1.00000
  S2 S 0.65098 0.29917 0.90109 1.00000
  S3 S 0.04985 0.09891 0.29917 1.00000
  S4 S 0.44794 0.90109 0.70083 1.00000
  S5 S 0.85123 0.70083 0.09891 1.00000
  S6 S 0.34902 0.70083 0.09891 1.00000
  S7 S 0.75000 0.50000 0.50000 1.00000
  S8 S 0.14877 0.29917 0.90109 1.00000
  S9 S 0.55206 0.09891 0.29917 1.00000
  S10 S 0.95015 0.90109 0.70083 1.00000
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