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NaTlSiBiTeCl

Alexandria ALEX

Alex-ID: agm002110331 · Space group: P1 (#1)

Basic Information

Formula
NaTlSiBiTeCl
Alex-ID
agm002110331
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.46
ų
Cell a
4.2044
Å
Cell b
6.1680
Å
Cell c
8.4235
Å
α angle
75.60
°
β angle
76.37
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlSiBiTeCl
Na
1.00 · 16.7%
Tl
1.00 · 16.7%
Si
1.00 · 16.7%
Bi
1.00 · 16.7%
Te
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3434
eV/atom
Formation energy
-0.4774
eV/atom
Corrected total energy
-20.2490
eV
Raw total energy
-20.2490
eV

Electronic Structure

Indirect band gap
0.4259
eV
Direct band gap
0.7528
eV
DOS at Fermi level
0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_461_spg1

Decomposition

Tl9BiTe6 TlBiTe2 NaCl Bi Si

Computed at

2021-11-11 13:49:01.886233

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: agm002110331).

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 agm002110331
data_agm002110331
_cell_length_a     4.20443
_cell_length_b     6.16800
_cell_length_c     8.42353
_cell_angle_alpha  75.59586
_cell_angle_beta   76.37147
_cell_angle_gamma  73.30380
_cell_volume       199.46204
_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 0.20344 0.17645 0.17098 1.00000
  Tl1 Tl 0.34258 0.59948 0.47270 1.00000
  Si1 Si 0.37287 0.66366 0.07006 1.00000
  Bi1 Bi 0.88351 0.86877 0.87084 1.00000
  Te1 Te 0.75742 0.41313 0.85016 1.00000
  Cl1 Cl 0.68167 0.01935 0.37792 1.00000
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