Navigation

HEAS Data Platform · Materials Science Database

ZrPa2NiS5

Alexandria ALEX

Alex-ID: agm005158608 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZrPa2NiS5
Alex-ID
agm005158608
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
332.89
ų
Cell a
3.6823
Å
Cell b
8.0431
Å
Cell c
11.5464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPa2NiS5
Zr
2.00 · 11.1%
Pa
4.00 · 22.2%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-1.8312
eV/atom
Corrected total energy
-140.8952
eV
Raw total energy
-134.2606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
18.8039
Total magnetisation
-0.0229
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Zr4PaS8 PaNi5 Pa6Ni3S14 Zr(PaS2)2

Computed at

2023-01-19 13:53:07.851288

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: agm005158608).

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 agm005158608
data_agm005158608
_cell_length_a     3.68229
_cell_length_b     8.04308
_cell_length_c     11.54644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.23295
_cell_volume       332.89029
_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 0.81874 0.63748 0.52056 1.00000
  Zr2 Zr 0.18126 0.36252 0.02056 1.00000
  Pa1 Pa 0.88657 0.77314 0.84837 1.00000
  Pa2 Pa 0.11992 0.23984 0.69767 1.00000
  Pa3 Pa 0.11343 0.22686 0.34837 1.00000
  Pa4 Pa 0.88008 0.76016 0.19767 1.00000
  Ni1 Ni 0.55810 0.11620 0.92234 1.00000
  Ni2 Ni 0.44190 0.88380 0.42234 1.00000
  S1 S 0.34814 0.69627 0.02149 1.00000
  S2 S 0.69254 0.38507 0.85949 1.00000
  S3 S 0.49562 0.99124 0.75274 1.00000
  S4 S 0.30539 0.61077 0.68259 1.00000
  S5 S 0.98475 0.96949 0.51872 1.00000
  S6 S 0.65186 0.30373 0.52149 1.00000
  S7 S 0.30746 0.61493 0.35949 1.00000
  S8 S 0.50438 0.00876 0.25274 1.00000
  S9 S 0.69461 0.38923 0.18259 1.00000
  S10 S 0.01525 0.03051 0.01872 1.00000
Get direct link