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Ti2V2Cu

Alexandria ALEX

Alex-ID: agm005872902 · Space group: C2/m (#12)

Basic Information

Formula
Ti2V2Cu
Alex-ID
agm005872902
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.27
ų
Cell a
4.0967
Å
Cell b
5.4613
Å
Cell c
7.2910
Å
α angle
110.00
°
β angle
106.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2V2Cu
Ti
4.00 · 40.0%
V
4.00 · 40.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-75.8285
eV
Raw total energy
-75.8285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
12.9166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_937_spg38

Decomposition

Ti2Cu V

Computed at

2023-08-04 13:39:32.572595

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: agm005872902).

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 agm005872902
data_agm005872902
_cell_length_a     4.09668
_cell_length_b     5.46127
_cell_length_c     7.29098
_cell_angle_alpha  110.00180
_cell_angle_beta   106.31641
_cell_angle_gamma  90.00003
_cell_volume       146.27126
_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 0.39968 0.88338 0.79192 1.00000
  Ti2 Ti 0.39224 0.38338 0.79192 1.00000
  Ti3 Ti 0.60032 0.11662 0.20808 1.00000
  Ti4 Ti 0.60776 0.61662 0.20808 1.00000
  V1 V 0.21290 0.53330 0.42233 1.00000
  V2 V 0.79058 0.96670 0.57767 1.00000
  V3 V 0.78710 0.46670 0.57767 1.00000
  V4 V 0.20942 0.03330 0.42233 1.00000
  Cu1 Cu 0.99912 0.25000 1.00000 1.00000
  Cu2 Cu 0.00088 0.75000 0.00000 1.00000
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