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TaFeAg2

Alexandria ALEX

Alex-ID: agm002829388 · Space group: I-42d (#122)

Basic Information

Formula
TaFeAg2
Alex-ID
agm002829388
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
137.85
ų
Cell a
7.3851
Å
Cell b
7.3851
Å
Cell c
5.8016
Å
α angle
50.47
°
β angle
50.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFeAg2
Fe
2.00 · 25.0%
Ag
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1056
eV/atom
Formation energy
1.0055
eV/atom
Corrected total energy
-43.9913
eV
Raw total energy
-43.9913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ta7Fe6 Ta6Fe7 Ag

Computed at

2016-01-11 21:40:40

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: agm002829388).

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 agm002829388
data_agm002829388
_cell_length_a     7.38507
_cell_length_b     7.38507
_cell_length_c     5.80157
_cell_angle_alpha  50.47076
_cell_angle_beta   50.47076
_cell_angle_gamma  90.00000
_cell_volume       137.85133
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.59206 0.12500 0.25000 1.00000
  Ag2 Ag 0.15794 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.40794 0.75000 1.00000
  Ag4 Ag 0.87500 0.84206 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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