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Ti5CrGa4

Alexandria ALEX

Alex-ID: agm003658837 · Space group: I4 (#79)

Basic Information

Formula
Ti5CrGa4
Alex-ID
agm003658837
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
166.99
ų
Cell a
5.3565
Å
Cell b
6.1927
Å
Cell c
6.1927
Å
α angle
79.22
°
β angle
64.37
°
γ angle
64.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5CrGa4
Ti
5.00 · 50.0%
Cr
1.00 · 10.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-62.2648
eV
Raw total energy
-62.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.3923
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ti5Ga3 TiCr2 TiGa

Computed at

2022-04-08 05:57:05.014232

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: agm003658837).

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 agm003658837
data_agm003658837
_cell_length_a     5.35645
_cell_length_b     6.19268
_cell_length_c     6.19268
_cell_angle_alpha  79.21983
_cell_angle_beta   64.37477
_cell_angle_gamma  64.37477
_cell_volume       166.99468
_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 0.96593 0.37935 0.77884 1.00000
  Ti2 Ti 0.34528 0.77884 0.62065 1.00000
  Ti3 Ti 0.74476 0.22116 0.37935 1.00000
  Ti4 Ti 0.12411 0.62065 0.22116 1.00000
  Ti5 Ti 0.28294 1.00000 1.00000 1.00000
  Cr1 Cr 0.83373 0.00000 0.00000 1.00000
  Ga1 Ga 0.46224 0.35215 0.83013 1.00000
  Ga2 Ga 0.81439 0.83013 0.64785 1.00000
  Ga3 Ga 0.29238 0.16987 0.35215 1.00000
  Ga4 Ga 0.64453 0.64785 0.16987 1.00000
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