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NaTb3Te4

Alexandria ALEX

Alex-ID: agm006019529 · Space group: I4/mmm (#139)

Basic Information

Formula
NaTb3Te4
Alex-ID
agm006019529
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.19
ų
Cell a
6.2096
Å
Cell b
6.2096
Å
Cell c
7.6212
Å
α angle
114.04
°
β angle
114.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb3Te4
Na
1.00 · 12.5%
Te
4.00 · 50.0%
Tb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.3144
eV/atom
Corrected total energy
-38.2977
eV
Raw total energy
-38.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
2.4883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_401_spg121

Decomposition

NaTbTe2 TbTe

Computed at

2023-09-30 16:50:50.728832

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: agm006019529).

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 agm006019529
data_agm006019529
_cell_length_a     6.20964
_cell_length_b     6.20964
_cell_length_c     7.62123
_cell_angle_alpha  114.04192
_cell_angle_beta   114.04194
_cell_angle_gamma  89.99804
_cell_volume       240.19468
_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
  Te1 Te 1.00000 0.50000 1.00000 1.00000
  Te2 Te 0.50000 1.00000 1.00000 1.00000
  Te3 Te 0.24941 0.24941 0.49881 1.00000
  Te4 Te 0.75060 0.75060 0.50119 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Tb3 Tb 0.25000 0.75000 0.50000 1.00000
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