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Na3TlTe2

Alexandria ALEX

Alex-ID: agm005872873 · Space group: C2/m (#12)

Basic Information

Formula
Na3TlTe2
Alex-ID
agm005872873
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
585.61
ų
Cell a
4.9394
Å
Cell b
10.5452
Å
Cell c
11.7063
Å
α angle
98.68
°
β angle
90.00
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TlTe2
Na
9.00 · 50.0%
Tl
3.00 · 16.7%
Te
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.6986
eV/atom
Corrected total energy
-50.3950
eV
Raw total energy
-50.3950
eV

Electronic Structure

Indirect band gap
1.5524
eV
Direct band gap
1.6155
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

Tl2Te Na2Te

Computed at

2023-08-22 22:25:31.060538

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: agm005872873).

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 agm005872873
data_agm005872873
_cell_length_a     4.93941
_cell_length_b     10.54519
_cell_length_c     11.70630
_cell_angle_alpha  98.67768
_cell_angle_beta   90.00000
_cell_angle_gamma  103.54456
_cell_volume       585.60588
_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 0.05489 0.10979 0.31775 1.00000
  Na2 Na 0.94511 0.89021 0.68225 1.00000
  Na3 Na 0.22239 0.44478 0.38013 1.00000
  Na4 Na 0.77761 0.55522 0.61987 1.00000
  Na5 Na 0.61358 0.22716 0.19212 1.00000
  Na6 Na 0.38642 0.77284 0.80788 1.00000
  Na7 Na 0.50000 0.00000 0.50000 1.00000
  Na8 Na 0.32033 0.64065 0.05418 1.00000
  Na9 Na 0.67967 0.35935 0.94582 1.00000
  Tl1 Tl 0.14135 0.28271 0.69617 1.00000
  Tl2 Tl 0.85865 0.71729 0.30383 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.17597 0.35194 0.11414 1.00000
  Te2 Te 0.82403 0.64806 0.88586 1.00000
  Te3 Te 0.46079 0.92158 0.21705 1.00000
  Te4 Te 0.53921 0.07842 0.78295 1.00000
  Te5 Te 0.35760 0.71519 0.53265 1.00000
  Te6 Te 0.64240 0.28481 0.46735 1.00000
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