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NaTb5Te6

Alexandria ALEX

Alex-ID: agm003676929 · Space group: C2/m (#12)

Basic Information

Formula
NaTb5Te6
Alex-ID
agm003676929
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.66
ų
Cell a
7.6346
Å
Cell b
7.5851
Å
Cell c
7.5820
Å
α angle
59.99
°
β angle
80.45
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb5Te6
Na
1.00 · 8.3%
Tb
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.3196
eV/atom
Corrected total energy
-59.1658
eV
Raw total energy
-59.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.4991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

NaTbTe2 TbTe

Computed at

2022-04-09 23:47:58.214380

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: agm003676929).

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 agm003676929
data_agm003676929
_cell_length_a     7.63461
_cell_length_b     7.58506
_cell_length_c     7.58198
_cell_angle_alpha  59.98655
_cell_angle_beta   80.44837
_cell_angle_gamma  70.62572
_cell_volume       358.66019
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.16375 0.67251 1.00000
  Tb2 Tb 1.00000 0.33467 0.33066 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.66533 0.66934 1.00000
  Tb5 Tb 0.50000 0.83625 0.32749 1.00000
  Te1 Te 0.74887 0.08319 0.33352 1.00000
  Te2 Te 0.25113 0.58328 0.33352 1.00000
  Te3 Te 0.24617 0.24939 1.00000 1.00000
  Te4 Te 0.75383 0.75061 0.00000 1.00000
  Te5 Te 0.74887 0.41672 0.66648 1.00000
  Te6 Te 0.25113 0.91681 0.66648 1.00000
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