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Na2Nd3TlTe6

Alexandria ALEX

Alex-ID: agm041833745 · Space group: C2/m (#12)

Basic Information

Formula
Na2Nd3TlTe6
Alex-ID
agm041833745
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.65
ų
Cell a
7.8928
Å
Cell b
7.8928
Å
Cell c
8.2665
Å
α angle
80.83
°
β angle
99.17
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Nd3TlTe6
Na
2.00 · 16.7%
Nd
3.00 · 25.0%
Tl
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.2362
eV/atom
Corrected total energy
-53.0056
eV
Raw total energy
-53.0056
eV

Electronic Structure

Indirect band gap
1.3522
eV
Direct band gap
1.6474
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

NdTlTe2 NaNdTe2

Computed at

2025-02-07 09:53:19

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: agm041833745).

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 agm041833745
data_agm041833745
_cell_length_a     7.89280
_cell_length_b     7.89280
_cell_length_c     8.26652
_cell_angle_alpha  80.82605
_cell_angle_beta   99.17395
_cell_angle_gamma  59.99050
_cell_volume       422.65305
_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 0.33249 0.33249 0.00000 1.00000
  Na2 Na 0.66751 0.66751 0.00000 1.00000
  Nd1 Nd 0.16515 0.16515 0.50000 1.00000
  Nd2 Nd 0.83485 0.83485 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.42732 0.91048 0.26912 1.00000
  Te2 Te 0.24856 0.75144 0.73183 1.00000
  Te3 Te 0.57268 0.08952 0.73088 1.00000
  Te4 Te 0.08952 0.57268 0.26912 1.00000
  Te5 Te 0.75144 0.24856 0.26817 1.00000
  Te6 Te 0.91048 0.42732 0.73088 1.00000
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