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NaCe3(TlS2)4

Alexandria ALEX

Alex-ID: agm044943056 · Space group: R-3m (#166)

Basic Information

Formula
NaCe3(TlS2)4
Alex-ID
agm044943056
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
441.73
ų
Cell a
8.8212
Å
Cell b
8.8212
Å
Cell c
8.8212
Å
α angle
56.12
°
β angle
56.12
°
γ angle
56.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe3(TlS2)4
Na
1.00 · 6.3%
Ce
3.00 · 18.8%
Tl
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.5976
eV/atom
Corrected total energy
-87.1672
eV
Raw total energy
-81.8595
eV

Electronic Structure

Indirect band gap
0.0030
eV
Direct band gap
0.0136
eV
DOS at Fermi level
11.2734
Total magnetisation
1.1218
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Na19Ce11S30 Ce3S5 Ce(TlS)4 NaCe2(TlS2)3

Computed at

2025-01-02 17:23:40

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: agm044943056).

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 agm044943056
data_agm044943056
_cell_length_a     8.82122
_cell_length_b     8.82122
_cell_length_c     8.82122
_cell_angle_alpha  56.11703
_cell_angle_beta   56.11703
_cell_angle_gamma  56.11703
_cell_volume       441.72931
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.50000 0.00000 1.00000
  S1 S 0.75755 0.28539 0.75755 1.00000
  S2 S 0.28539 0.75755 0.75755 1.00000
  S3 S 0.73412 0.73412 0.73412 1.00000
  S4 S 0.75755 0.75755 0.28539 1.00000
  S5 S 0.24245 0.24245 0.71461 1.00000
  S6 S 0.26588 0.26588 0.26588 1.00000
  S7 S 0.71461 0.24245 0.24245 1.00000
  S8 S 0.24245 0.71461 0.24245 1.00000
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