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Ti4CuReIr2

Alexandria ALEX

Alex-ID: agm042655844 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ti4CuReIr2
Alex-ID
agm042655844
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.61
ų
Cell a
7.6087
Å
Cell b
7.6087
Å
Cell c
7.6087
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4CuReIr2
Ti
4.00 · 50.0%
Cu
1.00 · 12.5%
Re
1.00 · 12.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.6342
eV/atom
Corrected total energy
-70.9834
eV
Raw total energy
-70.9834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
2.2866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ti2Ir Ti2ReIr Cu

Computed at

2025-02-06 18:09:02

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: agm042655844).

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 agm042655844
data_agm042655844
_cell_length_a     7.60875
_cell_length_b     7.60875
_cell_length_c     7.60875
_cell_angle_alpha  33.51519
_cell_angle_beta   33.51519
_cell_angle_gamma  33.51519
_cell_volume       119.61333
_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
  Ti1 Ti 0.62453 0.62453 0.62453 1.00000
  Ti2 Ti 0.12543 0.12543 0.12543 1.00000
  Ti3 Ti 0.87457 0.87457 0.87457 1.00000
  Ti4 Ti 0.37547 0.37547 0.37547 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.25124 0.25124 0.25124 1.00000
  Ir2 Ir 0.74876 0.74876 0.74876 1.00000
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