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Ti2ZnO4

Alexandria ALEX

Alex-ID: agm005234883 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ti2ZnO4
Alex-ID
agm005234883
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
300.16
ų
Cell a
2.9529
Å
Cell b
9.4867
Å
Cell c
10.7149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2ZnO4
Ti
8.00 · 28.6%
Zn
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2885
eV/atom
Formation energy
-2.7146
eV/atom
Corrected total energy
-223.6117
eV
Raw total energy
-212.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
15.2590
Total magnetisation
0.5270
μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

TiO2 Zn

Computed at

2023-05-12 01:27:51.435119

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: agm005234883).

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 agm005234883
data_agm005234883
_cell_length_a     2.95294
_cell_length_b     9.48672
_cell_length_c     10.71491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.16478
_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 0.75000 0.91235 0.09566 1.00000
  Ti2 Ti 0.25000 0.58765 0.59566 1.00000
  Ti3 Ti 0.75000 0.41235 0.40434 1.00000
  Ti4 Ti 0.25000 0.08765 0.90434 1.00000
  Ti5 Ti 0.25000 0.06330 0.37823 1.00000
  Ti6 Ti 0.75000 0.93670 0.62177 1.00000
  Ti7 Ti 0.25000 0.56330 0.12177 1.00000
  Ti8 Ti 0.75000 0.43670 0.87823 1.00000
  Zn1 Zn 0.25000 0.75833 0.35727 1.00000
  Zn2 Zn 0.75000 0.24167 0.64273 1.00000
  Zn3 Zn 0.25000 0.25833 0.14273 1.00000
  Zn4 Zn 0.75000 0.74167 0.85727 1.00000
  O1 O 0.75000 0.41808 0.07048 1.00000
  O2 O 0.25000 0.58192 0.92952 1.00000
  O3 O 0.75000 0.91808 0.42952 1.00000
  O4 O 0.25000 0.08192 0.57048 1.00000
  O5 O 0.75000 0.54230 0.71849 1.00000
  O6 O 0.25000 0.45770 0.28151 1.00000
  O7 O 0.75000 0.04230 0.78151 1.00000
  O8 O 0.25000 0.95770 0.21849 1.00000
  O9 O 0.75000 0.11559 0.03685 1.00000
  O10 O 0.25000 0.88441 0.96315 1.00000
  O11 O 0.75000 0.61559 0.46315 1.00000
  O12 O 0.25000 0.38441 0.53685 1.00000
  O13 O 0.25000 0.29586 0.86466 1.00000
  O14 O 0.75000 0.70414 0.13534 1.00000
  O15 O 0.75000 0.20414 0.36466 1.00000
  O16 O 0.25000 0.79586 0.63534 1.00000
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