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Na3TbY3Te8

Alexandria ALEX

Alex-ID: agm047889055 · Space group: C2/m (#12)

Basic Information

Formula
Na3TbY3Te8
Alex-ID
agm047889055
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
512.86
ų
Cell a
8.6637
Å
Cell b
8.6637
Å
Cell c
7.8908
Å
α angle
89.94
°
β angle
90.06
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TbY3Te8
Na
3.00 · 20.0%
Tb
1.00 · 6.7%
Y
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-1.2624
eV/atom
Corrected total energy
-72.0478
eV
Raw total energy
-72.0478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_62_spg12

Decomposition

Tb2Te3 NaYTe2 TbTe3

Computed at

2025-02-27 11:49:33

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: agm047889055).

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 agm047889055
data_agm047889055
_cell_length_a     8.66372
_cell_length_b     8.66372
_cell_length_c     7.89081
_cell_angle_alpha  89.93916
_cell_angle_beta   90.06084
_cell_angle_gamma  120.01394
_cell_volume       512.86121
_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
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.16704 0.83296 0.73363 1.00000
  Te2 Te 0.83296 0.16704 0.26637 1.00000
  Te3 Te 0.33314 0.66686 0.27073 1.00000
  Te4 Te 0.66686 0.33314 0.72927 1.00000
  Te5 Te 0.83276 0.66608 0.27008 1.00000
  Te6 Te 0.16724 0.33392 0.72992 1.00000
  Te7 Te 0.33392 0.16724 0.27008 1.00000
  Te8 Te 0.66608 0.83276 0.72992 1.00000
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