Navigation

HEAS Data Platform · Materials Science Database

Ta2Nb7

Alexandria ALEX

Alex-ID: agm017296165 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb7
Alex-ID
agm017296165
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.92
ų
Cell a
7.3068
Å
Cell b
7.3068
Å
Cell c
5.4064
Å
α angle
69.31
°
β angle
110.69
°
γ angle
142.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb7
Ta
2.00 · 22.2%
Nb
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-94.3503
eV
Raw total energy
-94.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_150_spg12

Decomposition

Ta2Nb TaNb4

Computed at

2025-01-05 18:46:41

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: agm017296165).

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 agm017296165
data_agm017296165
_cell_length_a     7.30681
_cell_length_b     7.30681
_cell_length_c     5.40642
_cell_angle_alpha  69.31148
_cell_angle_beta   110.68852
_cell_angle_gamma  142.25344
_cell_volume       163.92242
_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 0.11155 0.88845 0.05879 1.00000
  Ta2 Ta 0.88845 0.11155 0.94121 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.22417 0.77583 0.61815 1.00000
  Nb3 Nb 0.77583 0.22417 0.38185 1.00000
  Nb4 Nb 0.66636 0.33364 0.83206 1.00000
  Nb5 Nb 0.55413 0.44587 0.27607 1.00000
  Nb6 Nb 0.44587 0.55413 0.72393 1.00000
  Nb7 Nb 0.33364 0.66636 0.16794 1.00000
Get direct link