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PaTl2(NiS2)2

Alexandria ALEX

Alex-ID: agm026028065 · Space group: C2/m (#12)

Basic Information

Formula
PaTl2(NiS2)2
Alex-ID
agm026028065
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.31
ų
Cell a
8.5977
Å
Cell b
8.5977
Å
Cell c
7.4937
Å
α angle
65.54
°
β angle
65.54
°
γ angle
26.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl2(NiS2)2
Pa
1.00 · 11.1%
Tl
2.00 · 22.2%
Ni
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-1.0550
eV/atom
Corrected total energy
-51.8034
eV
Raw total energy
-49.1496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.2521
Total magnetisation
0.8675
μB

Additional Information

Prototype ID

AB2C2D4_165_spg12

Decomposition

PaTlNiS3 Tl2S Ni3S2 Ni

Computed at

2024-10-15 20:38:57.563407

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: agm026028065).

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 agm026028065
data_agm026028065
_cell_length_a     8.59772
_cell_length_b     8.59772
_cell_length_c     7.49369
_cell_angle_alpha  65.54409
_cell_angle_beta   65.54409
_cell_angle_gamma  26.57930
_cell_volume       224.30973
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.15298 0.15298 0.36747 1.00000
  Tl2 Tl 0.84702 0.84702 0.63253 1.00000
  Ni1 Ni 0.63476 0.63476 0.73090 1.00000
  Ni2 Ni 0.36524 0.36524 0.26910 1.00000
  S1 S 0.17786 0.17786 0.78561 1.00000
  S2 S 0.82214 0.82214 0.21439 1.00000
  S3 S 0.49682 0.49682 0.75794 1.00000
  S4 S 0.50318 0.50318 0.24206 1.00000
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