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Na4Tb3AlO8

Alexandria ALEX

Alex-ID: agm004713633 · Space group: R-3m (#166)

Basic Information

Formula
Na4Tb3AlO8
Alex-ID
agm004713633
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.30
ų
Cell a
6.6577
Å
Cell b
6.7570
Å
Cell c
6.6581
Å
α angle
119.53
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tb3AlO8
Na
4.00 · 25.0%
Tb
3.00 · 18.8%
Al
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-2.9579
eV/atom
Corrected total energy
-109.9111
eV
Raw total energy
-104.2928
eV

Electronic Structure

Indirect band gap
2.8464
eV
Direct band gap
2.8464
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

NaTbO2 NaAlO2

Computed at

2023-02-05 01:10:57.084190

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: agm004713633).

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 agm004713633
data_agm004713633
_cell_length_a     6.65768
_cell_length_b     6.75696
_cell_length_c     6.65806
_cell_angle_alpha  119.52749
_cell_angle_beta   119.99809
_cell_angle_gamma  90.00000
_cell_volume       213.29685
_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
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  O1 O 0.21908 0.70263 0.98357 1.00000
  O2 O 0.21946 0.70301 0.43893 1.00000
  O3 O 0.26164 0.28494 0.52329 1.00000
  O4 O 0.76449 0.70263 0.98357 1.00000
  O5 O 0.23551 0.29737 0.01643 1.00000
  O6 O 0.73836 0.71506 0.47671 1.00000
  O7 O 0.78054 0.29699 0.56107 1.00000
  O8 O 0.78092 0.29737 0.01643 1.00000
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