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Ta2Nb9Cd

Alexandria ALEX

Alex-ID: agm102102470 · Space group: P3m1 (#156)

Basic Information

Formula
Ta2Nb9Cd
Alex-ID
agm102102470
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
223.55
ų
Cell a
9.5987
Å
Cell b
9.5987
Å
Cell c
2.8018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb9Cd
Ta
2.00 · 16.7%
Nb
9.00 · 75.0%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
0.0799
eV/atom
Corrected total energy
-114.2977
eV
Raw total energy
-114.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

TaNb5 TaNb4 Cd

Computed at

2025-05-20 09:27:30

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: agm102102470).

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 agm102102470
data_agm102102470
_cell_length_a     9.59866
_cell_length_b     9.59866
_cell_length_c     2.80176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.55362
_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 0.33333 0.66667 0.13859 1.00000
  Ta2 Ta 0.00000 0.00000 0.26733 1.00000
  Nb1 Nb 0.49697 0.99393 0.37955 1.00000
  Nb2 Nb 0.66897 0.83448 0.90115 1.00000
  Nb3 Nb 0.16552 0.33103 0.90115 1.00000
  Nb4 Nb 0.49697 0.50303 0.37955 1.00000
  Nb5 Nb 0.83754 0.67507 0.59724 1.00000
  Nb6 Nb 0.32493 0.16246 0.59724 1.00000
  Nb7 Nb 0.83754 0.16246 0.59724 1.00000
  Nb8 Nb 0.16552 0.83448 0.90115 1.00000
  Nb9 Nb 0.00607 0.50303 0.37955 1.00000
  Cd1 Cd 0.66667 0.33333 0.97124 1.00000
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