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NaTb(SnTe2)2

Alexandria ALEX

Alex-ID: agm004820163 · Space group: P2/m (#10)

Basic Information

Formula
NaTb(SnTe2)2
Alex-ID
agm004820163
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
260.04
ų
Cell a
4.4889
Å
Cell b
7.8618
Å
Cell c
7.7770
Å
α angle
71.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb(SnTe2)2
Na
1.00 · 12.5%
Tb
1.00 · 12.5%
Sn
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.7441
eV/atom
Corrected total energy
-32.4762
eV
Raw total energy
-32.4762
eV

Electronic Structure

Indirect band gap
0.6069
eV
Direct band gap
0.6350
eV
DOS at Fermi level
-0.0279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NaTbTe2 SnTe

Computed at

2023-01-27 05:41:59.933652

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: agm004820163).

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 agm004820163
data_agm004820163
_cell_length_a     4.48890
_cell_length_b     7.86183
_cell_length_c     7.77702
_cell_angle_alpha  71.34427
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00003
_cell_volume       260.03825
_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 0.50000 0.50000 1.00000 1.00000
  Tb1 Tb 0.00000 0.49999 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 1.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.74744 0.74037 1.00000
  Te2 Te 1.00000 0.25256 0.25963 1.00000
  Te3 Te 0.50000 0.74298 0.26003 1.00000
  Te4 Te 0.50000 0.25702 0.73997 1.00000
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