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Ti3Ga3Cu

Alexandria ALEX

Alex-ID: agm047952875 · Space group: Imm2 (#44)

Basic Information

Formula
Ti3Ga3Cu
Alex-ID
agm047952875
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
109.32
ų
Cell a
9.2259
Å
Cell b
9.2259
Å
Cell c
9.2259
Å
α angle
161.20
°
β angle
154.38
°
γ angle
31.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ga3Cu
Ti
3.00 · 42.9%
Ga
3.00 · 42.9%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.3558
eV/atom
Corrected total energy
-39.4233
eV
Raw total energy
-39.4233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
5.3125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

TiGa TiGaCu

Computed at

2025-06-28 09:00:16

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: agm047952875).

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 agm047952875
data_agm047952875
_cell_length_a     9.22591
_cell_length_b     9.22591
_cell_length_c     9.22591
_cell_angle_alpha  161.20460
_cell_angle_beta   154.38127
_cell_angle_gamma  31.96557
_cell_volume       109.31957
_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 0.20282 0.20282 1.00000 1.00000
  Ti2 Ti 0.79554 0.79554 0.00000 1.00000
  Ti3 Ti 0.50156 0.00156 0.50000 1.00000
  Ga1 Ga 0.35361 0.35361 0.00000 1.00000
  Ga2 Ga 0.64231 0.64231 0.00000 1.00000
  Ga3 Ga 0.93615 0.43615 0.50000 1.00000
  Cu1 Cu 0.06967 0.56967 0.50000 1.00000
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