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TaAg5

Alexandria ALEX

Alex-ID: agm005460186 · Space group: Cm (#8)

Basic Information

Formula
TaAg5
Alex-ID
agm005460186
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
107.32
ų
Cell a
5.8173
Å
Cell b
5.8173
Å
Cell c
7.0060
Å
α angle
74.91
°
β angle
74.91
°
γ angle
28.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAg5
Ta
1.00 · 16.7%
Ag
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2456
eV/atom
Formation energy
0.2456
eV/atom
Corrected total energy
-24.6350
eV
Raw total energy
-24.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0843
eV
DOS at Fermi level
2.6844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_240_spg8

Decomposition

Ag Ta

Computed at

2023-03-17 22:23:43.790469

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: agm005460186).

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 agm005460186
data_agm005460186
_cell_length_a     5.81733
_cell_length_b     5.81733
_cell_length_c     7.00597
_cell_angle_alpha  74.91213
_cell_angle_beta   74.91213
_cell_angle_gamma  28.02591
_cell_volume       107.31839
_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 0.27741 0.27741 0.94776 1.00000
  Ag1 Ag 0.00055 0.00055 0.99792 1.00000
  Ag2 Ag 0.61005 0.61005 0.27868 1.00000
  Ag3 Ag 0.33294 0.33294 0.32881 1.00000
  Ag4 Ag 0.94346 0.94346 0.61341 1.00000
  Ag5 Ag 0.66893 0.66893 0.66677 1.00000
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