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NaTl5Se3

Alexandria ALEX

Alex-ID: agm003563773 · Space group: C2/m (#12)

Basic Information

Formula
NaTl5Se3
Alex-ID
agm003563773
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
644.35
ų
Cell a
8.5565
Å
Cell b
8.5565
Å
Cell c
10.5677
Å
α angle
70.71
°
β angle
70.71
°
γ angle
64.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl5Se3
Na
2.00 · 11.1%
Tl
10.00 · 55.6%
Se
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-53.6214
eV
Raw total energy
-53.6214
eV

Electronic Structure

Indirect band gap
0.3216
eV
Direct band gap
0.3833
eV
DOS at Fermi level
0.6986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_229_spg12

Decomposition

NaTlSe Tl2Se

Computed at

2022-03-25 02:16:03.379380

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: agm003563773).

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 agm003563773
data_agm003563773
_cell_length_a     8.55647
_cell_length_b     8.55647
_cell_length_c     10.56768
_cell_angle_alpha  70.71458
_cell_angle_beta   70.71458
_cell_angle_gamma  64.81637
_cell_volume       644.35387
_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 0.11538 0.11538 0.67228 1.00000
  Na2 Na 0.88462 0.88462 0.32772 1.00000
  Tl1 Tl 0.90620 0.33503 0.27819 1.00000
  Tl2 Tl 0.32176 0.67824 0.00000 1.00000
  Tl3 Tl 0.76885 0.76885 0.06263 1.00000
  Tl4 Tl 0.44873 0.44873 0.32157 1.00000
  Tl5 Tl 0.55127 0.55127 0.67843 1.00000
  Tl6 Tl 0.23115 0.23115 0.93737 1.00000
  Tl7 Tl 0.33503 0.90620 0.27819 1.00000
  Tl8 Tl 0.67824 0.32176 0.00000 1.00000
  Tl9 Tl 0.09380 0.66497 0.72181 1.00000
  Tl10 Tl 0.66497 0.09380 0.72181 1.00000
  Se1 Se 0.70876 0.70876 0.80938 1.00000
  Se2 Se 0.67472 0.67472 0.39695 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.29124 0.29124 0.19062 1.00000
  Se6 Se 0.32528 0.32528 0.60305 1.00000
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