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TiReAg2

Alexandria ALEX

Alex-ID: agm002897993 · Space group: I-42d (#122)

Basic Information

Formula
TiReAg2
Alex-ID
agm002897993
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
140.98
ų
Cell a
3.7173
Å
Cell b
3.7173
Å
Cell c
10.5357
Å
α angle
79.84
°
β angle
79.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiReAg2
Re
2.00 · 25.0%
Ag
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8538
eV/atom
Formation energy
0.6412
eV/atom
Corrected total energy
-46.9618
eV
Raw total energy
-46.9618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TiRe Ag

Computed at

2016-01-13 03:29:35

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: agm002897993).

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 agm002897993
data_agm002897993
_cell_length_a     3.71733
_cell_length_b     3.71733
_cell_length_c     10.53574
_cell_angle_alpha  79.83899
_cell_angle_beta   79.83899
_cell_angle_gamma  90.00000
_cell_volume       140.98442
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.62819 0.12500 0.25000 1.00000
  Ag2 Ag 0.12181 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.37181 0.75000 1.00000
  Ag4 Ag 0.87500 0.87819 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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