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Ti3(GaCu)4

Alexandria ALEX

Alex-ID: agm005693555 · Space group: Immm (#71)

Basic Information

Formula
Ti3(GaCu)4
Alex-ID
agm005693555
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.95
ų
Cell a
2.9042
Å
Cell b
4.2019
Å
Cell c
13.3520
Å
α angle
80.98
°
β angle
83.78
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(GaCu)4
Ti
3.00 · 27.3%
Ga
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.2709
eV/atom
Corrected total energy
-55.4214
eV
Raw total energy
-55.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
7.0043
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

TiGa2Cu TiGaCu Cu

Computed at

2023-07-02 02:09:46.334334

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: agm005693555).

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 agm005693555
data_agm005693555
_cell_length_a     2.90420
_cell_length_b     4.20192
_cell_length_c     13.35202
_cell_angle_alpha  80.97516
_cell_angle_beta   83.78383
_cell_angle_gamma  89.98906
_cell_volume       159.95136
_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 0.13922 0.63948 0.72084 1.00000
  Ti2 Ti 0.86081 0.36055 0.27916 1.00000
  Ti3 Ti 0.00000 0.00001 0.00002 1.00000
  Ga1 Ga 0.54803 0.54820 0.90358 1.00000
  Ga2 Ga 0.45197 0.45180 0.09646 1.00000
  Ga3 Ga 0.31586 0.81595 0.36884 1.00000
  Ga4 Ga 0.68419 0.18409 0.63113 1.00000
  Cu1 Cu 0.58996 0.09277 0.81413 1.00000
  Cu2 Cu 0.26580 0.26604 0.46871 1.00000
  Cu3 Cu 0.73427 0.73401 0.53123 1.00000
  Cu4 Cu 0.41004 0.90724 0.18590 1.00000
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