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Na2TbO3

Alexandria ALEX

Alex-ID: agm005523922 · Space group: P-1 (#2)

Basic Information

Formula
Na2TbO3
Alex-ID
agm005523922
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.31
ų
Cell a
5.8557
Å
Cell b
5.9362
Å
Cell c
8.9134
Å
α angle
70.67
°
β angle
72.50
°
γ angle
61.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TbO3
Na
6.00 · 33.3%
Tb
3.00 · 16.7%
O
9.00 · 50.0%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-2.4466
eV/atom
Corrected total energy
-110.4729
eV
Raw total energy
-104.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
17.1164
Total magnetisation
3.0496
μB

Additional Information

Prototype ID

AB2C3_616_spg2

Decomposition

NaTbO2 Na3O4 Na2O

Computed at

2023-08-11 06:51:13

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: agm005523922).

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 agm005523922
data_agm005523922
_cell_length_a     5.85574
_cell_length_b     5.93618
_cell_length_c     8.91341
_cell_angle_alpha  70.67274
_cell_angle_beta   72.50081
_cell_angle_gamma  61.59069
_cell_volume       253.30701
_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 0.71853 0.04869 0.33263 1.00000
  Na2 Na 0.82480 0.85024 0.00040 1.00000
  Na3 Na 0.17520 0.14976 0.99960 1.00000
  Na4 Na 0.39097 0.72556 0.33379 1.00000
  Na5 Na 0.28147 0.95131 0.66737 1.00000
  Na6 Na 0.60903 0.27444 0.66621 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.04510 0.37441 0.33306 1.00000
  Tb3 Tb 0.95490 0.62559 0.66694 1.00000
  O1 O 0.13684 0.72670 0.16167 1.00000
  O2 O 0.86316 0.27330 0.83833 1.00000
  O3 O 0.23251 0.55745 0.82888 1.00000
  O4 O 0.41705 0.15238 0.16901 1.00000
  O5 O 0.58295 0.84762 0.83099 1.00000
  O6 O 0.27976 0.35632 0.50674 1.00000
  O7 O 0.76749 0.44255 0.17112 1.00000
  O8 O 0.72024 0.64368 0.49326 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
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