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Ta2Nb9Ag

Alexandria ALEX

Alex-ID: agm102053751 · Space group: P3m1 (#156)

Basic Information

Formula
Ta2Nb9Ag
Alex-ID
agm102053751
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
220.27
ų
Cell a
9.5634
Å
Cell b
9.5633
Å
Cell c
2.7810
Å
α angle
89.99
°
β angle
90.01
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb9Ag
Ta
2.00 · 16.7%
Nb
9.00 · 75.0%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
0.0874
eV/atom
Corrected total energy
-116.1349
eV
Raw total energy
-116.1349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.5694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

TaNb5 TaNb4 Ag

Computed at

2025-05-20 09:37:20

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: agm102053751).

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 agm102053751
data_agm102053751
_cell_length_a     9.56337
_cell_length_b     9.56333
_cell_length_c     2.78096
_cell_angle_alpha  89.99010
_cell_angle_beta   90.00987
_cell_angle_gamma  119.99966
_cell_volume       220.26581
_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 0.66795 0.33203 0.14739 1.00000
  Ta2 Ta 0.33462 0.66537 0.26957 1.00000
  Nb1 Nb 0.83380 0.66383 0.37606 1.00000
  Nb2 Nb 0.50038 0.49959 0.90576 1.00000
  Nb3 Nb 0.50045 0.99702 0.90580 1.00000
  Nb4 Nb 0.33617 0.16620 0.37607 1.00000
  Nb5 Nb 0.17139 0.33897 0.59562 1.00000
  Nb6 Nb 0.17142 0.82859 0.59544 1.00000
  Nb7 Nb 0.66102 0.82862 0.59562 1.00000
  Nb8 Nb 0.00299 0.49954 0.90580 1.00000
  Nb9 Nb 0.83386 0.16615 0.37610 1.00000
  Ag1 Ag 0.00128 0.99876 0.95290 1.00000
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