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TaNb6In

Alexandria ALEX

Alex-ID: agm005751087 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
TaNb6In
Alex-ID
agm005751087
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
152.72
ų
Cell a
2.7243
Å
Cell b
5.0221
Å
Cell c
11.1625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb6In
Ta
1.00 · 12.5%
Nb
6.00 · 75.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2492
eV/atom
Formation energy
0.2137
eV/atom
Corrected total energy
-73.3309
eV
Raw total energy
-73.3308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
6.9446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_871_spg47

Decomposition

Ta2Nb Nb7In In

Computed at

2023-07-25 00:01:19.700862

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: agm005751087).

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 agm005751087
data_agm005751087
_cell_length_a     2.72430
_cell_length_b     5.02207
_cell_length_c     11.16251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.72132
_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 0.50000 0.00000 0.74798 1.00000
  Nb2 Nb 0.00000 0.50000 0.63558 1.00000
  Nb3 Nb 0.50000 0.50000 0.12308 1.00000
  Nb4 Nb 0.50000 0.50000 0.87692 1.00000
  Nb5 Nb 0.00000 0.50000 0.36442 1.00000
  Nb6 Nb 0.50000 0.00000 0.25202 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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