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Ti4Zn(CuO4)3

Alexandria ALEX

Alex-ID: agm005269054 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Ti4Zn(CuO4)3
Alex-ID
agm005269054
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
204.76
ų
Cell a
6.4311
Å
Cell b
6.4311
Å
Cell c
6.4311
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Zn(CuO4)3
Ti
4.00 · 20.0%
Zn
1.00 · 5.0%
Cu
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-2.4166
eV/atom
Corrected total energy
-153.1682
eV
Raw total energy
-144.7407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5028
eV
DOS at Fermi level
2.0273
Total magnetisation
2.9834
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

Ti3Zn2O8 TiO2 CuO

Computed at

2023-05-08 07:49:48.795995

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: agm005269054).

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 agm005269054
data_agm005269054
_cell_length_a     6.43115
_cell_length_b     6.43115
_cell_length_c     6.43115
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       204.75917
_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 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.82372 0.12682 0.30310 1.00000
  O2 O 0.17628 0.87318 0.69690 1.00000
  O3 O 0.82372 0.52062 0.69690 1.00000
  O4 O 0.69690 0.17628 0.87318 1.00000
  O5 O 0.12682 0.30310 0.82372 1.00000
  O6 O 0.47938 0.30310 0.17628 1.00000
  O7 O 0.30310 0.17628 0.47938 1.00000
  O8 O 0.87318 0.69690 0.17628 1.00000
  O9 O 0.17628 0.47938 0.30310 1.00000
  O10 O 0.30310 0.82372 0.12682 1.00000
  O11 O 0.52062 0.69690 0.82372 1.00000
  O12 O 0.69690 0.82372 0.52062 1.00000
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