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NdTlSiS4

Alexandria ALEX

Alex-ID: agm005051908 · Space group: P2_1/m (#11)

Basic Information

Formula
NdTlSiS4
Alex-ID
agm005051908
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
365.74
ų
Cell a
6.5812
Å
Cell b
6.5773
Å
Cell c
8.8310
Å
α angle
90.00
°
β angle
106.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTlSiS4
Nd
2.00 · 14.3%
Tl
2.00 · 14.3%
Si
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5586
eV/atom
Corrected total energy
-79.9630
eV
Raw total energy
-74.6553
eV

Electronic Structure

Indirect band gap
2.4604
eV
Direct band gap
2.5389
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_801_spg11

Decomposition

NdTlSiS4

Computed at

2022-07-16 13:02:09.128566

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: agm005051908).

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 agm005051908
data_agm005051908
_cell_length_a     6.58119
_cell_length_b     6.57732
_cell_length_c     8.83099
_cell_angle_alpha  90.00000
_cell_angle_beta   106.90952
_cell_angle_gamma  90.00000
_cell_volume       365.73627
_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
  Nd1 Nd 0.76694 0.75000 0.44685 1.00000
  Nd2 Nd 0.23306 0.25000 0.55315 1.00000
  Tl1 Tl 0.73418 0.75000 0.92996 1.00000
  Tl2 Tl 0.26582 0.25000 0.07004 1.00000
  Si1 Si 0.21903 0.75000 0.32124 1.00000
  Si2 Si 0.78097 0.25000 0.67876 1.00000
  S1 S 0.99455 0.50242 0.71679 1.00000
  S2 S 0.00545 0.00242 0.28321 1.00000
  S3 S 0.00545 0.49758 0.28321 1.00000
  S4 S 0.99455 0.99758 0.71679 1.00000
  S5 S 0.41267 0.75000 0.16828 1.00000
  S6 S 0.58733 0.25000 0.83172 1.00000
  S7 S 0.40185 0.75000 0.56509 1.00000
  S8 S 0.59815 0.25000 0.43491 1.00000
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