TaTi9Al3Zn23O48
Alexandria ALEXAlex-ID: agm005273207 · Space group: P1 (#1)
Basic Information
Formula
TaTi9Al3Zn23O48
Alex-ID
agm005273207
Elements
5
Sites
84
Space group
P1 (#1)
Crystal system
triclinic
Volume
935.26
ų
Cell a
6.0208
Å
Cell b
6.0558
Å
Cell c
29.5323
Å
α angle
90.80
°
β angle
89.97
°
γ angle
119.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TaTi9Al3Zn23O48
Ta
1.00 · 1.2%
Ti
9.00 · 10.7%
Al
3.00 · 3.6%
Zn
23.00 · 27.4%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0513
eV/atom
Formation energy
-2.5068
eV/atom
Corrected total energy
-572.1055
eV
Raw total energy
-538.3956
eV
Electronic Structure
Indirect band gap
1.8350
eV
Direct band gap
2.0349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C9D23E48_1_spg1
Decomposition
Ti3Zn2O8 Al2ZnO4 Ta2Zn3O8 ZnO
Computed at
2024-10-08 00:53:16
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: agm005273207).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005273207
data_agm005273207
_cell_length_a 6.02077
_cell_length_b 6.05579
_cell_length_c 29.53235
_cell_angle_alpha 90.80172
_cell_angle_beta 89.97442
_cell_angle_gamma 119.69247
_cell_volume 935.26360
_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
Ta1 Ta 0.99900 0.51028 0.56153 1.00000
Ti1 Ti 0.18184 0.83283 0.89765 1.00000
Ti2 Ti 0.67738 0.82392 0.89872 1.00000
Ti3 Ti 0.85214 0.17669 0.73017 1.00000
Ti4 Ti 0.34965 0.17113 0.73068 1.00000
Ti5 Ti 0.35571 0.67340 0.47574 1.00000
Ti6 Ti 0.15812 0.83012 0.39159 1.00000
Ti7 Ti 0.84391 0.16752 0.23101 1.00000
Ti8 Ti 0.48257 0.48880 0.06171 1.00000
Ti9 Ti 0.66193 0.32784 0.14657 1.00000
Al1 Al 0.67036 0.83360 0.39237 1.00000
Al2 Al 0.33357 0.16782 0.22866 1.00000
Al3 Al 0.99193 0.48819 0.06452 1.00000
Zn1 Zn 0.99234 0.97006 0.00457 1.00000
Zn2 Zn 0.66926 0.34470 0.96040 1.00000
Zn3 Zn 0.15700 0.32904 0.89766 1.00000
Zn4 Zn 0.31411 0.65271 0.98160 1.00000
Zn5 Zn 0.33896 0.68991 0.79105 1.00000
Zn6 Zn 0.82842 0.67255 0.73008 1.00000
Zn7 Zn 0.99078 0.99936 0.81421 1.00000
Zn8 Zn 0.65176 0.31304 0.83740 1.00000
Zn9 Zn 0.03639 0.03049 0.62493 1.00000
Zn10 Zn 0.50961 0.00878 0.56242 1.00000
Zn11 Zn 0.66329 0.34502 0.64651 1.00000
Zn12 Zn 0.50328 0.50529 0.56223 1.00000
Zn13 Zn 0.32314 0.65913 0.66792 1.00000
Zn14 Zn 0.67743 0.34101 0.45365 1.00000
Zn15 Zn 0.16505 0.33111 0.39183 1.00000
Zn16 Zn 0.33569 0.68772 0.29004 1.00000
Zn17 Zn 0.99672 0.99841 0.49592 1.00000
Zn18 Zn 0.83762 0.66991 0.22991 1.00000
Zn19 Zn 0.00462 0.00106 0.31104 1.00000
Zn20 Zn 0.66648 0.31208 0.33182 1.00000
Zn21 Zn 0.99690 0.00251 0.12534 1.00000
Zn22 Zn 0.49007 0.98670 0.06292 1.00000
Zn23 Zn 0.32920 0.65421 0.16756 1.00000
O1 O 0.01730 0.52533 0.93496 1.00000
O2 O 0.49086 0.52558 0.93635 1.00000
O3 O 0.33796 0.68684 0.85974 1.00000
O4 O 0.48353 0.98213 0.93507 1.00000
O5 O 0.69162 0.87187 0.76801 1.00000
O6 O 0.83016 0.67508 0.86117 1.00000
O7 O 0.98051 0.97109 0.93606 1.00000
O8 O 0.82138 0.12959 0.86034 1.00000
O9 O 0.16227 0.87108 0.76830 1.00000
O10 O 0.00940 0.02993 0.69268 1.00000
O11 O 0.15430 0.32814 0.76715 1.00000
O12 O 0.29360 0.13120 0.85991 1.00000
O13 O 0.38257 0.19673 0.60136 1.00000
O14 O 0.50167 0.01892 0.69388 1.00000
O15 O 0.65185 0.31687 0.76858 1.00000
O16 O 0.49016 0.47608 0.69289 1.00000
O17 O 0.86356 0.20425 0.59788 1.00000
O18 O 0.69395 0.35341 0.52121 1.00000
O19 O 0.86019 0.67612 0.59959 1.00000
O20 O 0.96226 0.47265 0.69102 1.00000
O21 O 0.04409 0.53799 0.43516 1.00000
O22 O 0.17501 0.37096 0.51576 1.00000
O23 O 0.32417 0.66756 0.59920 1.00000
O24 O 0.17627 0.81245 0.51782 1.00000
O25 O 0.50736 0.54062 0.43348 1.00000
O26 O 0.35071 0.68334 0.35838 1.00000
O27 O 0.49466 0.96885 0.43329 1.00000
O28 O 0.63627 0.82343 0.51753 1.00000
O29 O 0.68544 0.86775 0.26481 1.00000
O30 O 0.83927 0.67311 0.35814 1.00000
O31 O 0.98572 0.97585 0.42895 1.00000
O32 O 0.83075 0.12379 0.35622 1.00000
O33 O 0.17352 0.87709 0.26512 1.00000
O34 O 0.01716 0.02527 0.19258 1.00000
O35 O 0.16420 0.32686 0.26365 1.00000
O36 O 0.31843 0.13234 0.35746 1.00000
O37 O 0.36349 0.19090 0.10562 1.00000
O38 O 0.51064 0.03001 0.18794 1.00000
O39 O 0.50057 0.46097 0.18908 1.00000
O40 O 0.65331 0.31551 0.26333 1.00000
O41 O 0.82450 0.19467 0.10353 1.00000
O42 O 0.67331 0.34168 0.02899 1.00000
O43 O 0.96214 0.46543 0.18669 1.00000
O44 O 0.81399 0.62626 0.10454 1.00000
O45 O 0.16067 0.33002 0.02926 1.00000
O46 O 0.30993 0.63091 0.10021 1.00000
O47 O 0.15231 0.77954 0.02832 1.00000
O48 O 0.63674 0.78700 0.02689 1.00000
