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Tb(TaNb3)2

Alexandria ALEX

Alex-ID: agm015595697 · Space group: C2/m (#12)

Basic Information

Formula
Tb(TaNb3)2
Alex-ID
agm015595697
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.81
ų
Cell a
7.3515
Å
Cell b
7.3515
Å
Cell c
5.6170
Å
α angle
69.66
°
β angle
69.66
°
γ angle
37.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(TaNb3)2
Tb
1.00 · 11.1%
Ta
2.00 · 22.2%
Nb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
0.1339
eV/atom
Corrected total energy
-87.5510
eV
Raw total energy
-87.5510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_306_spg2

Decomposition

Ta2Nb TaNb4 Tb

Computed at

2024-10-22 10:42:39.271581

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: agm015595697).

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 agm015595697
data_agm015595697
_cell_length_a     7.35150
_cell_length_b     7.35150
_cell_length_c     5.61704
_cell_angle_alpha  69.65964
_cell_angle_beta   69.65964
_cell_angle_gamma  37.73836
_cell_volume       172.81243
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.11598 0.11598 0.42502 1.00000
  Ta2 Ta 0.88402 0.88402 0.57498 1.00000
  Nb1 Nb 0.23171 0.23171 0.87641 1.00000
  Nb2 Nb 0.76829 0.76829 0.12359 1.00000
  Nb3 Nb 0.66789 0.66789 0.66328 1.00000
  Nb4 Nb 0.55716 0.55716 0.24134 1.00000
  Nb5 Nb 0.44284 0.44284 0.75866 1.00000
  Nb6 Nb 0.33211 0.33211 0.33672 1.00000
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