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Ta(Nb3B2)2

Alexandria ALEX

Alex-ID: agm003661767 · Space group: I-42m (#121)

Basic Information

Formula
Ta(Nb3B2)2
Alex-ID
agm003661767
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
162.06
ų
Cell a
6.0856
Å
Cell b
6.0856
Å
Cell c
6.0856
Å
α angle
92.03
°
β angle
118.84
°
γ angle
118.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(Nb3B2)2
Ta
1.00 · 9.1%
Nb
6.00 · 54.5%
B
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4784
eV/atom
Formation energy
-0.1186
eV/atom
Corrected total energy
-100.2860
eV
Raw total energy
-100.2860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0934
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ta(NbB)2 TaNb10 Nb3B2

Computed at

2022-04-26 12:00:44.714696

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: agm003661767).

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 agm003661767
data_agm003661767
_cell_length_a     6.08562
_cell_length_b     6.08562
_cell_length_c     6.08562
_cell_angle_alpha  92.02708
_cell_angle_beta   118.83665
_cell_angle_gamma  118.83665
_cell_volume       162.05989
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.84183 0.53398 1.00000
  Nb2 Nb 0.00000 0.53398 0.84183 1.00000
  Nb3 Nb 0.69215 0.15817 0.15817 1.00000
  Nb4 Nb 0.50000 0.00000 0.50000 1.00000
  Nb5 Nb 0.30785 0.46602 0.46602 1.00000
  Nb6 Nb 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.20221 0.64701 1.00000
  B2 B 0.55519 0.35299 0.35299 1.00000
  B3 B 0.00000 0.64701 0.20221 1.00000
  B4 B 0.44481 0.79779 0.79779 1.00000
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