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TiCoCu

Alexandria ALEX

Alex-ID: agm005654784 · Space group: Cmcm (#63)

Basic Information

Formula
TiCoCu
Alex-ID
agm005654784
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
76.39
ų
Cell a
3.0426
Å
Cell b
3.9696
Å
Cell c
6.5050
Å
α angle
90.00
°
β angle
103.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCoCu
Ti
2.00 · 33.3%
Co
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.2363
eV/atom
Corrected total energy
-39.7748
eV
Raw total energy
-39.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
2.4721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

TiCo Cu

Computed at

2023-06-18 13:14:02.403311

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: agm005654784).

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 agm005654784
data_agm005654784
_cell_length_a     3.04261
_cell_length_b     3.96964
_cell_length_c     6.50501
_cell_angle_alpha  90.00000
_cell_angle_beta   103.52485
_cell_angle_gamma  90.00000
_cell_volume       76.38936
_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 0.91175 0.75000 0.82350 1.00000
  Ti2 Ti 0.08825 0.25000 0.17650 1.00000
  Co1 Co 0.42777 0.25000 0.85553 1.00000
  Co2 Co 0.57223 0.75000 0.14447 1.00000
  Cu1 Cu 0.76060 0.25000 0.52120 1.00000
  Cu2 Cu 0.23940 0.75000 0.47880 1.00000
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