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Pa2TiNiS5

Alexandria ALEX

Alex-ID: agm005149875 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pa2TiNiS5
Alex-ID
agm005149875
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
320.31
ų
Cell a
3.6692
Å
Cell b
7.9346
Å
Cell c
11.3085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2TiNiS5
Pa
4.00 · 22.2%
Ti
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.7767
eV/atom
Corrected total energy
-138.6068
eV
Raw total energy
-131.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
17.8807
Total magnetisation
2.1280
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Pa2S3 Pa6Ni3S14 Ti3S4 TiNi3

Computed at

2023-01-19 13:53:34.686857

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: agm005149875).

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 agm005149875
data_agm005149875
_cell_length_a     3.66922
_cell_length_b     7.93462
_cell_length_c     11.30849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.36867
_cell_volume       320.31232
_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
  Pa1 Pa 0.88636 0.77272 0.84469 1.00000
  Pa2 Pa 0.12284 0.24568 0.69956 1.00000
  Pa3 Pa 0.11364 0.22728 0.34469 1.00000
  Pa4 Pa 0.87716 0.75432 0.19956 1.00000
  Ti1 Ti 0.82031 0.64062 0.51845 1.00000
  Ti2 Ti 0.17969 0.35938 0.01845 1.00000
  Ni1 Ni 0.55959 0.11919 0.92584 1.00000
  Ni2 Ni 0.44041 0.88081 0.42584 1.00000
  S1 S 0.34270 0.68539 0.02054 1.00000
  S2 S 0.69541 0.39082 0.86636 1.00000
  S3 S 0.49769 0.99538 0.75271 1.00000
  S4 S 0.30710 0.61420 0.67376 1.00000
  S5 S 0.98179 0.96358 0.52207 1.00000
  S6 S 0.65730 0.31461 0.52054 1.00000
  S7 S 0.30459 0.60918 0.36636 1.00000
  S8 S 0.50231 0.00462 0.25271 1.00000
  S9 S 0.69290 0.38580 0.17376 1.00000
  S10 S 0.01821 0.03642 0.02207 1.00000
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