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Cs3Nd3TcS8

Alexandria ALEX

Alex-ID: agm004696325 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Nd3TcS8
Alex-ID
agm004696325
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
475.33
ų
Cell a
8.1663
Å
Cell b
8.1660
Å
Cell c
9.4856
Å
α angle
115.50
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Nd3TcS8
Cs
3.00 · 20.0%
Nd
3.00 · 20.0%
Tc
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-1.7992
eV/atom
Corrected total energy
-87.2597
eV
Raw total energy
-81.9520
eV

Electronic Structure

Indirect band gap
0.7313
eV
Direct band gap
0.9127
eV
DOS at Fermi level
-0.1013
Total magnetisation
2.9994
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

CsNdS2 TcS2

Computed at

2022-07-03 08:50:56.886945

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: agm004696325).

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 agm004696325
data_agm004696325
_cell_length_a     8.16628
_cell_length_b     8.16595
_cell_length_c     9.48557
_cell_angle_alpha  115.49800
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00131
_cell_volume       475.32522
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  S1 S 0.27054 0.54107 0.31166 1.00000
  S2 S 0.72946 0.45893 0.68834 1.00000
  S3 S 0.79501 0.59002 0.32887 1.00000
  S4 S 0.20499 0.40998 0.67113 1.00000
  S5 S 0.79502 0.03383 0.32889 1.00000
  S6 S 0.20498 0.96617 0.67111 1.00000
  S7 S 0.23881 0.03383 0.32889 1.00000
  S8 S 0.76119 0.96617 0.67111 1.00000
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