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Ti5CrIr4

Alexandria ALEX

Alex-ID: agm063786338 · Space group: C2/m (#12)

Basic Information

Formula
Ti5CrIr4
Alex-ID
agm063786338
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.84
ų
Cell a
7.0887
Å
Cell b
7.0887
Å
Cell c
5.3898
Å
α angle
72.41
°
β angle
107.59
°
γ angle
144.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5CrIr4
Ti
5.00 · 50.0%
Cr
1.00 · 10.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.7522
eV/atom
Corrected total energy
-92.0640
eV
Raw total energy
-92.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
6.7765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

Ti3CrIr2 TiIr

Computed at

2025-01-25 08:22:23

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: agm063786338).

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 agm063786338
data_agm063786338
_cell_length_a     7.08870
_cell_length_b     7.08870
_cell_length_c     5.38982
_cell_angle_alpha  72.41434
_cell_angle_beta   107.58566
_cell_angle_gamma  144.86228
_cell_volume       147.84345
_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 0.19667 0.80333 0.79867 1.00000
  Ti2 Ti 0.40476 0.59524 0.59034 1.00000
  Ti3 Ti 0.59524 0.40476 0.40966 1.00000
  Ti4 Ti 0.80333 0.19667 0.20133 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.19722 0.80278 0.30691 1.00000
  Ir2 Ir 0.39969 0.60031 0.09188 1.00000
  Ir3 Ir 0.60031 0.39969 0.90812 1.00000
  Ir4 Ir 0.80278 0.19722 0.69309 1.00000
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