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TaAg2

Alexandria ALEX

Alex-ID: agm005460194 · Space group: C2/m (#12)

Basic Information

Formula
TaAg2
Alex-ID
agm005460194
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.36
ų
Cell a
5.7891
Å
Cell b
5.7891
Å
Cell c
6.9485
Å
α angle
76.51
°
β angle
76.51
°
γ angle
28.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAg2
Ta
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2936
eV/atom
Formation energy
0.2936
eV/atom
Corrected total energy
-33.3484
eV
Raw total energy
-33.3484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
2.8626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Ag Ta

Computed at

2023-03-17 22:20:14.716781

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: agm005460194).

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 agm005460194
data_agm005460194
_cell_length_a     5.78905
_cell_length_b     5.78905
_cell_length_c     6.94847
_cell_angle_alpha  76.50759
_cell_angle_beta   76.50759
_cell_angle_gamma  28.64919
_cell_volume       108.36063
_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 0.69913 0.69913 0.37357 1.00000
  Ta2 Ta 0.30087 0.30087 0.62643 1.00000
  Ag1 Ag 0.02278 0.02278 0.69574 1.00000
  Ag2 Ag 0.64105 0.64105 0.97237 1.00000
  Ag3 Ag 0.35895 0.35895 0.02763 1.00000
  Ag4 Ag 0.97722 0.97722 0.30426 1.00000
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