Navigation

HEAS Data Platform · Materials Science Database

ZrUPa2S5

Alexandria ALEX

Alex-ID: agm005159897 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZrUPa2S5
Alex-ID
agm005159897
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
382.07
ų
Cell a
3.6492
Å
Cell b
8.2382
Å
Cell c
13.0326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrUPa2S5
Zr
2.00 · 11.1%
U
2.00 · 11.1%
Pa
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
-1.7719
eV/atom
Corrected total energy
-150.8362
eV
Raw total energy
-144.2016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
24.4273
Total magnetisation
8.6499
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Zr(PaS2)2 US

Computed at

2023-01-19 13:53:18.347120

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: agm005159897).

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 agm005159897
data_agm005159897
_cell_length_a     3.64920
_cell_length_b     8.23820
_cell_length_c     13.03259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.79600
_cell_volume       382.06643
_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 0.76003 0.52006 0.53908 1.00000
  Zr2 Zr 0.23997 0.47994 0.03908 1.00000
  U1 U 0.55443 0.10885 0.94591 1.00000
  U2 U 0.44557 0.89115 0.44591 1.00000
  Pa1 Pa 0.86558 0.73116 0.80720 1.00000
  Pa2 Pa 0.07975 0.15949 0.62940 1.00000
  Pa3 Pa 0.13442 0.26884 0.30720 1.00000
  Pa4 Pa 0.92025 0.84051 0.12940 1.00000
  S1 S 0.38885 0.77769 0.97305 1.00000
  S2 S 0.71170 0.42340 0.89498 1.00000
  S3 S 0.49786 0.99573 0.75551 1.00000
  S4 S 0.24825 0.49649 0.68752 1.00000
  S5 S 0.91332 0.82664 0.59134 1.00000
  S6 S 0.61115 0.22231 0.47305 1.00000
  S7 S 0.28830 0.57660 0.39498 1.00000
  S8 S 0.50214 0.00427 0.25551 1.00000
  S9 S 0.75175 0.50351 0.18752 1.00000
  S10 S 0.08668 0.17336 0.09134 1.00000
Get direct link