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ZrTlNiS3

Alexandria ALEX

Alex-ID: agm018792015 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrTlNiS3
Alex-ID
agm018792015
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
271.04
ų
Cell a
8.7186
Å
Cell b
3.7089
Å
Cell c
9.8598
Å
α angle
90.00
°
β angle
121.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTlNiS3
Zr
2.00 · 16.7%
Tl
2.00 · 16.7%
Ni
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3103
eV/atom
Corrected total energy
-73.8853
eV
Raw total energy
-69.9046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0700
eV
DOS at Fermi level
5.8962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

ZrTlNiS3

Computed at

2025-01-01 09:59:44

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: agm018792015).

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 agm018792015
data_agm018792015
_cell_length_a     8.71865
_cell_length_b     3.70889
_cell_length_c     9.85978
_cell_angle_alpha  90.00000
_cell_angle_beta   121.77809
_cell_angle_gamma  90.00000
_cell_volume       271.03602
_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 0.47327 0.75000 0.16256 1.00000
  Zr2 Zr 0.52673 0.25000 0.83744 1.00000
  Tl1 Tl 0.02234 0.75000 0.24057 1.00000
  Tl2 Tl 0.97766 0.25000 0.75943 1.00000
  Ni1 Ni 0.50546 0.75000 0.59414 1.00000
  Ni2 Ni 0.49454 0.25000 0.40586 1.00000
  S1 S 0.25862 0.25000 0.14021 1.00000
  S2 S 0.74138 0.75000 0.85979 1.00000
  S3 S 0.66275 0.75000 0.46870 1.00000
  S4 S 0.33725 0.25000 0.53130 1.00000
  S5 S 0.68178 0.25000 0.15391 1.00000
  S6 S 0.31822 0.75000 0.84609 1.00000
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