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Pr2ZrNiS5

Alexandria ALEX

Alex-ID: agm005158601 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2ZrNiS5
Alex-ID
agm005158601
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
369.41
ų
Cell a
3.8210
Å
Cell b
8.5432
Å
Cell c
11.6104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZrNiS5
Pr
4.00 · 22.2%
Zr
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-2.0335
eV/atom
Corrected total energy
-125.6776
eV
Raw total energy
-119.0430
eV

Electronic Structure

Indirect band gap
0.0346
eV
Direct band gap
0.0890
eV
DOS at Fermi level
1.9656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Pr2ZrS5 Ni

Computed at

2023-01-19 13:53:11.823224

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: agm005158601).

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 agm005158601
data_agm005158601
_cell_length_a     3.82102
_cell_length_b     8.54315
_cell_length_c     11.61038
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.92235
_cell_volume       369.40519
_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 0.87883 0.75766 0.82760 1.00000
  Pr2 Pr 0.11463 0.22927 0.69459 1.00000
  Pr3 Pr 0.12117 0.24234 0.32760 1.00000
  Pr4 Pr 0.88537 0.77073 0.19459 1.00000
  Zr1 Zr 0.81858 0.63717 0.51485 1.00000
  Zr2 Zr 0.18142 0.36283 0.01485 1.00000
  Ni1 Ni 0.56897 0.13794 0.93534 1.00000
  Ni2 Ni 0.43103 0.86206 0.43534 1.00000
  S1 S 0.34511 0.69021 0.01220 1.00000
  S2 S 0.69297 0.38594 0.86059 1.00000
  S3 S 0.49864 0.99728 0.77112 1.00000
  S4 S 0.29686 0.59371 0.67313 1.00000
  S5 S 0.96574 0.93149 0.53455 1.00000
  S6 S 0.65489 0.30979 0.51220 1.00000
  S7 S 0.30703 0.61406 0.36059 1.00000
  S8 S 0.50136 0.00272 0.27112 1.00000
  S9 S 0.70314 0.40629 0.17313 1.00000
  S10 S 0.03426 0.06851 0.03455 1.00000
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