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TaIr4Se

Alexandria ALEX

Alex-ID: agm005431691 · Space group: F-43m (#216)

Basic Information

Formula
TaIr4Se
Alex-ID
agm005431691
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
99.71
ų
Cell a
5.2050
Å
Cell b
5.2050
Å
Cell c
5.2050
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIr4Se
Ta
1.00 · 16.7%
Ir
4.00 · 66.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9116
eV/atom
Formation energy
0.3747
eV/atom
Corrected total energy
-48.5391
eV
Raw total energy
-48.5391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2170
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

IrSe2 TaIr3 Ir

Computed at

2023-03-21 22:13:40.502279

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: agm005431691).

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 agm005431691
data_agm005431691
_cell_length_a     5.20500
_cell_length_b     5.20500
_cell_length_c     5.20500
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       99.71208
_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
  Ir1 Ir 0.87580 0.37473 0.37473 1.00000
  Ir2 Ir 0.37473 0.37473 0.87580 1.00000
  Ir3 Ir 0.37473 0.87580 0.37473 1.00000
  Ir4 Ir 0.37473 0.37473 0.37473 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
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