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Na4Tb3BiSe8

Alexandria ALEX

Alex-ID: agm004722528 · Space group: R-3m (#166)

Basic Information

Formula
Na4Tb3BiSe8
Alex-ID
agm004722528
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
426.69
ų
Cell a
8.3746
Å
Cell b
8.5301
Å
Cell c
8.3737
Å
α angle
119.41
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tb3BiSe8
Na
4.00 · 25.0%
Tb
3.00 · 18.8%
Bi
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.4605
eV/atom
Corrected total energy
-74.3464
eV
Raw total energy
-74.3464
eV

Electronic Structure

Indirect band gap
2.2064
eV
Direct band gap
2.2253
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaBiSe2 NaTbSe2

Computed at

2023-02-04 20:32:53.314435

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: agm004722528).

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 agm004722528
data_agm004722528
_cell_length_a     8.37459
_cell_length_b     8.53006
_cell_length_c     8.37367
_cell_angle_alpha  119.41029
_cell_angle_beta   120.00363
_cell_angle_gamma  90.00000
_cell_volume       426.68530
_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 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24687 0.73272 0.98602 1.00000
  Se2 Se 0.24688 0.73269 0.49376 1.00000
  Se3 Se 0.25696 0.27113 0.51393 1.00000
  Se4 Se 0.73915 0.73272 0.98602 1.00000
  Se5 Se 0.26085 0.26728 0.01398 1.00000
  Se6 Se 0.74304 0.72887 0.48607 1.00000
  Se7 Se 0.75312 0.26731 0.50624 1.00000
  Se8 Se 0.75313 0.26728 0.01398 1.00000
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