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HEAS Data Platform · Materials Science Database

Ti5ZnO7

Alexandria ALEX

Alex-ID: agm005288944 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ti5ZnO7
Alex-ID
agm005288944
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.97
ų
Cell a
5.1571
Å
Cell b
5.1571
Å
Cell c
17.8606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5ZnO7
Ti
10.00 · 38.5%
Zn
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
-2.7370
eV/atom
Corrected total energy
-222.0834
eV
Raw total energy
-212.2513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
12.5313
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB5C7_26_spg63

Decomposition

Ti2O3 Zn TiO

Computed at

2023-05-10 19:01:48.656153

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: agm005288944).

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 agm005288944
data_agm005288944
_cell_length_a     5.15711
_cell_length_b     5.15711
_cell_length_c     17.86060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.67440
_cell_volume       260.97178
_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 0.70186 0.29814 0.07222 1.00000
  Ti2 Ti 0.54424 0.45576 0.64847 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Ti5 Ti 0.45576 0.54424 0.35153 1.00000
  Ti6 Ti 0.29814 0.70186 0.92778 1.00000
  Ti7 Ti 0.29814 0.70186 0.57222 1.00000
  Ti8 Ti 0.70186 0.29814 0.42778 1.00000
  Ti9 Ti 0.45576 0.54424 0.14847 1.00000
  Ti10 Ti 0.54424 0.45576 0.85153 1.00000
  Zn1 Zn 0.20189 0.79811 0.25000 1.00000
  Zn2 Zn 0.79811 0.20189 0.75000 1.00000
  O1 O 0.34930 0.65070 0.45656 1.00000
  O2 O 0.65070 0.34930 0.54344 1.00000
  O3 O 0.65070 0.34930 0.95656 1.00000
  O4 O 0.34930 0.65070 0.04344 1.00000
  O5 O 0.81142 0.18858 0.32728 1.00000
  O6 O 0.18858 0.81142 0.67272 1.00000
  O7 O 0.18858 0.81142 0.82728 1.00000
  O8 O 0.81142 0.18858 0.17272 1.00000
  O9 O 0.08470 0.91530 0.38434 1.00000
  O10 O 0.91530 0.08470 0.61566 1.00000
  O11 O 0.91530 0.08470 0.88434 1.00000
  O12 O 0.08470 0.91530 0.11566 1.00000
  O13 O 0.54641 0.45359 0.25000 1.00000
  O14 O 0.45359 0.54641 0.75000 1.00000
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