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Pr2UNiS5

Alexandria ALEX

Alex-ID: agm005158648 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2UNiS5
Alex-ID
agm005158648
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
383.83
ų
Cell a
3.8596
Å
Cell b
8.4612
Å
Cell c
12.0717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2UNiS5
Pr
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-1.9546
eV/atom
Corrected total energy
-129.7369
eV
Raw total energy
-123.1023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
13.1833
Total magnetisation
3.4092
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

UNiS2 Pr2S3

Computed at

2023-01-19 13:53:41.410749

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: agm005158648).

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 agm005158648
data_agm005158648
_cell_length_a     3.85957
_cell_length_b     8.46125
_cell_length_c     12.07168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.18367
_cell_volume       383.83217
_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
  Pr1 Pr 0.88582 0.77164 0.84746 1.00000
  Pr2 Pr 0.11587 0.23175 0.69626 1.00000
  Pr3 Pr 0.11418 0.22836 0.34746 1.00000
  Pr4 Pr 0.88413 0.76825 0.19626 1.00000
  U1 U 0.82244 0.64488 0.52620 1.00000
  U2 U 0.17756 0.35512 0.02620 1.00000
  Ni1 Ni 0.55510 0.11020 0.91905 1.00000
  Ni2 Ni 0.44490 0.88980 0.41905 1.00000
  S1 S 0.34262 0.68524 0.02150 1.00000
  S2 S 0.68632 0.37263 0.86696 1.00000
  S3 S 0.49503 0.99006 0.75215 1.00000
  S4 S 0.30254 0.60507 0.68607 1.00000
  S5 S 0.97959 0.95918 0.50832 1.00000
  S6 S 0.65738 0.31476 0.52150 1.00000
  S7 S 0.31368 0.62737 0.36696 1.00000
  S8 S 0.50497 0.00994 0.25215 1.00000
  S9 S 0.69746 0.39493 0.18607 1.00000
  S10 S 0.02041 0.04082 0.00832 1.00000
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