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ZrU2PaS5

Alexandria ALEX

Alex-ID: agm005159896 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZrU2PaS5
Alex-ID
agm005159896
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
383.51
ų
Cell a
3.6524
Å
Cell b
8.2605
Å
Cell c
13.0339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU2PaS5
Zr
2.00 · 11.1%
U
4.00 · 22.2%
Pa
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2212
eV/atom
Formation energy
-1.6997
eV/atom
Corrected total energy
-153.1152
eV
Raw total energy
-146.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
30.1531
Total magnetisation
0.1070
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Zr(PaS2)2 US ZrS U2S3

Computed at

2023-01-19 13:53:37.886805

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: agm005159896).

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 agm005159896
data_agm005159896
_cell_length_a     3.65237
_cell_length_b     8.26046
_cell_length_c     13.03392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.77221
_cell_volume       383.50699
_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
  Zr1 Zr 0.76033 0.52065 0.53747 1.00000
  Zr2 Zr 0.23967 0.47935 0.03747 1.00000
  U1 U 0.86838 0.73677 0.81196 1.00000
  U2 U 0.08115 0.16231 0.62622 1.00000
  U3 U 0.13162 0.26323 0.31196 1.00000
  U4 U 0.91885 0.83769 0.12622 1.00000
  Pa1 Pa 0.55636 0.11273 0.94618 1.00000
  Pa2 Pa 0.44364 0.88727 0.44618 1.00000
  S1 S 0.38924 0.77848 0.97388 1.00000
  S2 S 0.71297 0.42595 0.89346 1.00000
  S3 S 0.50245 0.00491 0.75541 1.00000
  S4 S 0.24720 0.49440 0.68444 1.00000
  S5 S 0.91241 0.82482 0.59494 1.00000
  S6 S 0.61076 0.22152 0.47388 1.00000
  S7 S 0.28703 0.57405 0.39346 1.00000
  S8 S 0.49755 0.99509 0.25541 1.00000
  S9 S 0.75280 0.50560 0.18444 1.00000
  S10 S 0.08759 0.17518 0.09494 1.00000
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