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Tc2AgIr

Alexandria ALEX

Alex-ID: agm002895837 · Space group: I-42d (#122)

Basic Information

Formula
Tc2AgIr
Alex-ID
agm002895837
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
139.88
ų
Cell a
7.2962
Å
Cell b
7.2962
Å
Cell c
5.7897
Å
α angle
50.94
°
β angle
50.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2AgIr
Ir
2.00 · 25.0%
Tc
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0112
eV/atom
Formation energy
0.8320
eV/atom
Corrected total energy
-58.2328
eV
Raw total energy
-58.2328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
9.2412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tc3Ir Ag TcIr

Computed at

2016-12-17 14:59:07

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: agm002895837).

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 agm002895837
data_agm002895837
_cell_length_a     7.29615
_cell_length_b     7.29615
_cell_length_c     5.78975
_cell_angle_alpha  50.94305
_cell_angle_beta   50.94305
_cell_angle_gamma  90.00000
_cell_volume       139.87707
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.67421 0.12500 0.25000 1.00000
  Tc2 Tc 0.07579 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.32579 0.75000 1.00000
  Tc4 Tc 0.87500 0.92421 0.75000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
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