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UPS4Cl

Alexandria ALEX

Alex-ID: agm005048321 · Space group: C2/m (#12)

Basic Information

Formula
UPS4Cl
Alex-ID
agm005048321
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.32
ų
Cell a
6.8940
Å
Cell b
6.8940
Å
Cell c
7.8488
Å
α angle
78.39
°
β angle
78.39
°
γ angle
77.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPS4Cl
U
2.00 · 14.3%
P
2.00 · 14.3%
S
8.00 · 57.1%
Cl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-1.1934
eV/atom
Corrected total energy
-85.6314
eV
Raw total energy
-80.3237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
14.3602
Total magnetisation
4.0007
μB

Additional Information

Prototype ID

ABCD4_517_spg12

Decomposition

US3 UP2S7 UCl4 U(PS3)2

Computed at

2022-07-16 11:58:11.549600

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: agm005048321).

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 agm005048321
data_agm005048321
_cell_length_a     6.89400
_cell_length_b     6.89400
_cell_length_c     7.84877
_cell_angle_alpha  78.38911
_cell_angle_beta   78.38911
_cell_angle_gamma  77.06308
_cell_volume       351.32277
_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 0.21520 0.21520 0.87669 1.00000
  U2 U 0.78480 0.78480 0.12331 1.00000
  P1 P 0.64328 0.64328 0.72208 1.00000
  P2 P 0.35672 0.35672 0.27792 1.00000
  S1 S 0.21999 0.21999 0.50869 1.00000
  S2 S 0.78001 0.78001 0.49131 1.00000
  S3 S 0.14556 0.50002 0.10703 1.00000
  S4 S 0.53827 0.53827 0.30583 1.00000
  S5 S 0.49998 0.85444 0.89297 1.00000
  S6 S 0.50002 0.14556 0.10703 1.00000
  S7 S 0.46173 0.46173 0.69417 1.00000
  S8 S 0.85444 0.49998 0.89297 1.00000
  Cl1 Cl 0.02376 0.02376 0.19074 1.00000
  Cl2 Cl 0.97624 0.97624 0.80926 1.00000
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