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TaAg4Se

Alexandria ALEX

Alex-ID: agm005431983 · Space group: F-43m (#216)

Basic Information

Formula
TaAg4Se
Alex-ID
agm005431983
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
114.83
ų
Cell a
5.4559
Å
Cell b
5.4559
Å
Cell c
5.4559
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAg4Se
Ta
1.00 · 16.7%
Ag
4.00 · 66.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8267
eV/atom
Formation energy
0.6124
eV/atom
Corrected total energy
-23.0741
eV
Raw total energy
-23.0741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5826
Total magnetisation
1.3202
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta2Se3 Ta2Se Ag

Computed at

2023-03-21 21:38:53.916258

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: agm005431983).

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 agm005431983
data_agm005431983
_cell_length_a     5.45585
_cell_length_b     5.45585
_cell_length_c     5.45585
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       114.83451
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.87530 0.37490 0.37490 1.00000
  Ag2 Ag 0.37490 0.37490 0.87530 1.00000
  Ag3 Ag 0.37490 0.87530 0.37490 1.00000
  Ag4 Ag 0.37490 0.37490 0.37490 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
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