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HEAS Data Platform · Materials Science Database

Ti3CuO8

Alexandria ALEX

Alex-ID: agm003210366 · Space group: P-4m2 (#115)

Basic Information

Formula
Ti3CuO8
Alex-ID
agm003210366
Elements
3
Sites
12
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
139.02
ų
Cell a
3.8030
Å
Cell b
3.8030
Å
Cell c
9.6120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3CuO8
Ti
3.00 · 25.0%
Cu
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-2.7131
eV/atom
Corrected total energy
-100.0676
eV
Raw total energy
-94.4493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9260
Total magnetisation
-0.0056
μB

Additional Information

Prototype ID

AB3C8_39_spg115

Decomposition

Cu5O6 TiO4 TiO2

Computed at

2021-12-04 11:39:32.349858

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: agm003210366).

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 agm003210366
data_agm003210366
_cell_length_a     3.80300
_cell_length_b     3.80300
_cell_length_c     9.61195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.01572
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.25492 1.00000
  Ti3 Ti 0.00000 0.50000 0.74508 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.20845 1.00000
  O2 O 0.00000 0.00000 0.69851 1.00000
  O3 O 0.50000 0.00000 0.45928 1.00000
  O4 O 0.00000 0.50000 0.95566 1.00000
  O5 O 0.00000 0.50000 0.54072 1.00000
  O6 O 0.50000 0.00000 0.04434 1.00000
  O7 O 0.00000 0.00000 0.30149 1.00000
  O8 O 0.50000 0.50000 0.79155 1.00000
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