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Ta5Nb5Ir2

Alexandria ALEX

Alex-ID: agm005653520 · Space group: C2/m (#12)

Basic Information

Formula
Ta5Nb5Ir2
Alex-ID
agm005653520
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.91
ų
Cell a
4.6229
Å
Cell b
7.3060
Å
Cell c
7.3154
Å
α angle
66.60
°
β angle
71.58
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Nb5Ir2
Ta
5.00 · 41.7%
Nb
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-130.3553
eV
Raw total energy
-130.3553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
6.5580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Nb15Ir Ta3Ir

Computed at

2023-06-19 03:45:14.742275

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: agm005653520).

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 agm005653520
data_agm005653520
_cell_length_a     4.62287
_cell_length_b     7.30603
_cell_length_c     7.31538
_cell_angle_alpha  66.60106
_cell_angle_beta   71.58065
_cell_angle_gamma  71.55624
_cell_volume       209.90626
_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 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.41398 0.25187 0.92017 1.00000
  Ta3 Ta 0.33399 0.99615 0.33587 1.00000
  Ta4 Ta 0.66601 0.00385 0.66413 1.00000
  Ta5 Ta 0.58602 0.74813 0.07983 1.00000
  Nb1 Nb 0.91720 0.75171 0.41389 1.00000
  Nb2 Nb 0.25033 0.74368 0.75566 1.00000
  Nb3 Nb 0.74967 0.25632 0.24434 1.00000
  Nb4 Nb 0.08280 0.24829 0.58611 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.83525 0.50026 0.82924 1.00000
  Ir2 Ir 0.16475 0.49974 0.17076 1.00000
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