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TaAgIrSe

Alexandria ALEX

Alex-ID: agm002018340 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TaAgIrSe
Alex-ID
agm002018340
Elements
4
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
167.47
ų
Cell a
8.1449
Å
Cell b
3.5448
Å
Cell c
5.9803
Å
α angle
90.00
°
β angle
104.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAgIrSe
Ta
2.00 · 25.0%
Ag
2.00 · 25.0%
Ir
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4001
eV/atom
Formation energy
-0.1533
eV/atom
Corrected total energy
-55.3377
eV
Raw total energy
-55.3377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_786_spg160

Decomposition

Ta25Se48 TaIr2 TaIr3 Ag

Computed at

2021-11-13 05:52:06.026312

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: agm002018340).

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 agm002018340
data_agm002018340
_cell_length_a     8.14487
_cell_length_b     3.54479
_cell_length_c     5.98031
_cell_angle_alpha  90.00000
_cell_angle_beta   104.08981
_cell_angle_gamma  90.00000
_cell_volume       167.46828
_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 0.05861 0.00000 0.02365 1.00000
  Ta2 Ta 0.05861 0.50000 0.52365 1.00000
  Ag1 Ag 0.50504 0.00000 0.17408 1.00000
  Ag2 Ag 0.50504 0.50000 0.67408 1.00000
  Ir1 Ir 0.25117 0.00000 0.42681 1.00000
  Ir2 Ir 0.25117 0.50000 0.92681 1.00000
  Se1 Se 0.83705 0.00000 0.28496 1.00000
  Se2 Se 0.83705 0.50000 0.78496 1.00000
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