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Ta9Nb

Alexandria ALEX

Alex-ID: agm059476480 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ta9Nb
Alex-ID
agm059476480
Elements
2
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
365.05
ų
Cell a
8.1553
Å
Cell b
4.6945
Å
Cell c
9.9203
Å
α angle
90.00
°
β angle
106.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta9Nb
Ta
18.00 · 90.0%
Nb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-233.5388
eV
Raw total energy
-233.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
31.4686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_179_spg11

Decomposition

Ta2Nb Ta

Computed at

2024-12-22 12:07:57

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: agm059476480).

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 agm059476480
data_agm059476480
_cell_length_a     8.15527
_cell_length_b     4.69448
_cell_length_c     9.92033
_cell_angle_alpha  90.00000
_cell_angle_beta   106.01833
_cell_angle_gamma  90.00000
_cell_volume       365.05112
_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 0.95020 0.25000 0.59896 1.00000
  Ta2 Ta 0.04980 0.75000 0.40104 1.00000
  Ta3 Ta 0.65105 0.25000 0.69785 1.00000
  Ta4 Ta 0.34895 0.75000 0.30215 1.00000
  Ta5 Ta 0.15035 0.25000 0.20037 1.00000
  Ta6 Ta 0.84965 0.75000 0.79963 1.00000
  Ta7 Ta 0.74866 0.25000 0.00031 1.00000
  Ta8 Ta 0.25134 0.75000 0.99969 1.00000
  Ta9 Ta 0.35074 0.25000 0.80167 1.00000
  Ta10 Ta 0.64926 0.75000 0.19833 1.00000
  Ta11 Ta 0.55016 0.25000 0.39832 1.00000
  Ta12 Ta 0.44984 0.75000 0.60168 1.00000
  Ta13 Ta 0.04763 0.25000 0.89969 1.00000
  Ta14 Ta 0.95237 0.75000 0.10031 1.00000
  Ta15 Ta 0.85151 0.25000 0.29986 1.00000
  Ta16 Ta 0.14849 0.75000 0.70014 1.00000
  Ta17 Ta 0.25139 0.25000 0.50048 1.00000
  Ta18 Ta 0.74861 0.75000 0.49952 1.00000
  Nb1 Nb 0.44865 0.25000 0.10169 1.00000
  Nb2 Nb 0.55135 0.75000 0.89831 1.00000
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