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Ti4Cu2O

Alexandria ALEX

Alex-ID: agm005258345 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ti4Cu2O
Alex-ID
agm005258345
Elements
3
Sites
28
Space group
F-43m (#216)
Crystal system
cubic
Volume
378.19
ų
Cell a
8.1173
Å
Cell b
8.1173
Å
Cell c
8.1173
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Cu2O
Ti
16.00 · 57.1%
Cu
8.00 · 28.6%
O
4.00 · 14.3%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.8356
eV/atom
Corrected total energy
-202.8270
eV
Raw total energy
-200.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2237
Total magnetisation
1.5894
μB

Additional Information

Prototype ID

AB2C4_146_spg227

Decomposition

Ti4Cu2O

Computed at

2023-05-12 05:43:21.580286

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: agm005258345).

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 agm005258345
data_agm005258345
_cell_length_a     8.11725
_cell_length_b     8.11725
_cell_length_c     8.11725
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       378.19161
_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 0.92998 0.92998 0.57002 1.00000
  Ti2 Ti 0.57002 0.92998 0.92998 1.00000
  Ti3 Ti 0.92998 0.57002 0.92998 1.00000
  Ti4 Ti 0.57002 0.57002 0.92998 1.00000
  Ti5 Ti 0.92998 0.57002 0.57002 1.00000
  Ti6 Ti 0.57002 0.92998 0.57002 1.00000
  Ti7 Ti 0.81600 0.81600 0.18400 1.00000
  Ti8 Ti 0.18400 0.81600 0.81600 1.00000
  Ti9 Ti 0.81600 0.18400 0.81600 1.00000
  Ti10 Ti 0.18400 0.18400 0.81600 1.00000
  Ti11 Ti 0.81600 0.18400 0.18400 1.00000
  Ti12 Ti 0.18400 0.81600 0.18400 1.00000
  Ti13 Ti 0.16680 0.16680 0.16680 1.00000
  Ti14 Ti 0.16680 0.49960 0.16680 1.00000
  Ti15 Ti 0.49960 0.16680 0.16680 1.00000
  Ti16 Ti 0.16680 0.16680 0.49960 1.00000
  Cu1 Cu 0.37948 0.37948 0.37948 1.00000
  Cu2 Cu 0.37948 0.86157 0.37948 1.00000
  Cu3 Cu 0.86157 0.37948 0.37948 1.00000
  Cu4 Cu 0.37948 0.37948 0.86157 1.00000
  Cu5 Cu 0.58568 0.58568 0.58568 1.00000
  Cu6 Cu 0.58568 0.24297 0.58568 1.00000
  Cu7 Cu 0.24297 0.58568 0.58568 1.00000
  Cu8 Cu 0.58568 0.58568 0.24297 1.00000
  O1 O 0.87541 0.87541 0.87541 1.00000
  O2 O 0.87541 0.37376 0.87541 1.00000
  O3 O 0.37376 0.87541 0.87541 1.00000
  O4 O 0.87541 0.87541 0.37376 1.00000
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