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Nd2Sm(TlS2)3

Alexandria ALEX

Alex-ID: agm034661746 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm(TlS2)3
Alex-ID
agm034661746
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.00
ų
Cell a
9.8321
Å
Cell b
9.8321
Å
Cell c
8.9093
Å
α angle
71.86
°
β angle
108.14
°
γ angle
155.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm(TlS2)3
Nd
2.00 · 16.7%
Sm
1.00 · 8.3%
Tl
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.7891
eV/atom
Corrected total energy
-67.6004
eV
Raw total energy
-63.6196
eV

Electronic Structure

Indirect band gap
1.7895
eV
Direct band gap
1.8843
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

NdSm2(TlS2)3 NdTlS2

Computed at

2024-12-04 15:33:05

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: agm034661746).

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 agm034661746
data_agm034661746
_cell_length_a     9.83213
_cell_length_b     9.83213
_cell_length_c     8.90935
_cell_angle_alpha  71.86085
_cell_angle_beta   108.13915
_cell_angle_gamma  155.54336
_cell_volume       337.99579
_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 0.16609 0.83391 0.33264 1.00000
  Nd2 Nd 0.83391 0.16609 0.66736 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16632 0.83368 0.83428 1.00000
  Tl3 Tl 0.83368 0.16632 0.16572 1.00000
  S1 S 0.65503 0.34497 0.10707 1.00000
  S2 S 0.32325 0.67675 0.44158 1.00000
  S3 S 0.34497 0.65503 0.89293 1.00000
  S4 S 0.99081 0.00919 0.77873 1.00000
  S5 S 0.00919 0.99081 0.22127 1.00000
  S6 S 0.67675 0.32325 0.55842 1.00000
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