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Na2TbAlSe4

Alexandria ALEX

Alex-ID: agm004869801 · Space group: Imma (#74)

Basic Information

Formula
Na2TbAlSe4
Alex-ID
agm004869801
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
381.62
ų
Cell a
8.1549
Å
Cell b
8.1549
Å
Cell c
8.3509
Å
α angle
120.80
°
β angle
120.80
°
γ angle
90.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TbAlSe4
Na
4.00 · 25.0%
Tb
2.00 · 12.5%
Al
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-1.2801
eV/atom
Corrected total energy
-70.4385
eV
Raw total energy
-70.4385
eV

Electronic Structure

Indirect band gap
0.7205
eV
Direct band gap
0.7205
eV
DOS at Fermi level
-0.0432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NaTbSe2 NaAlSe2

Computed at

2023-01-26 08:17:44.564138

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: agm004869801).

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 agm004869801
data_agm004869801
_cell_length_a     8.15493
_cell_length_b     8.15493
_cell_length_c     8.35091
_cell_angle_alpha  120.80325
_cell_angle_beta   120.80329
_cell_angle_gamma  90.36087
_cell_volume       381.61719
_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 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00001 1.00000
  Tb2 Tb 1.00000 0.50000 0.49999 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.23122 0.76208 0.99667 1.00000
  Se2 Se 0.73792 0.26879 0.50333 1.00000
  Se3 Se 0.26208 0.73121 0.49666 1.00000
  Se4 Se 0.76880 0.23792 0.00334 1.00000
  Se5 Se 0.75124 0.74916 0.96202 1.00000
  Se6 Se 0.75084 0.74876 0.53798 1.00000
  Se7 Se 0.24916 0.25125 0.46202 1.00000
  Se8 Se 0.24875 0.25084 0.03798 1.00000
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