Na2Ti4O9
Alexandria ALEXAlex-ID: agm005286258 · Space group: P1 (#1)
Basic Information
Formula
Na2Ti4O9
Alex-ID
agm005286258
Elements
3
Sites
90
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,086.80
ų
Cell a
8.8874
Å
Cell b
11.1112
Å
Cell c
11.7851
Å
α angle
76.31
°
β angle
82.47
°
γ angle
74.51
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Ti4O9
Na
12.00 · 13.3%
Ti
24.00 · 26.7%
O
54.00 · 60.0%
Energy & Stability
Energy above hull
0.0220
eV/atom
Formation energy
-3.2168
eV/atom
Corrected total energy
-762.5637
eV
Raw total energy
-724.6401
eV
Electronic Structure
Indirect band gap
2.6261
eV
Direct band gap
2.6322
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB
Additional Information
Prototype ID
A2B4C9_235_spg1
Decomposition
Na2Ti6O13 Na2Ti2O5
Computed at
2024-10-09 15:05:19
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: agm005286258).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005286258
data_agm005286258
_cell_length_a 8.88742
_cell_length_b 11.11119
_cell_length_c 11.78513
_cell_angle_alpha 76.31445
_cell_angle_beta 82.46990
_cell_angle_gamma 74.51068
_cell_volume 1086.80467
_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
Na1 Na 0.97226 0.29527 0.84986 1.00000
Na2 Na 0.57618 0.30119 0.85756 1.00000
Na3 Na 0.84289 0.60007 0.72452 1.00000
Na4 Na 0.50927 0.60236 0.72500 1.00000
Na5 Na 0.17905 0.59313 0.72436 1.00000
Na6 Na 0.49230 0.10154 0.71200 1.00000
Na7 Na 0.17949 0.89829 0.28528 1.00000
Na8 Na 0.81871 0.39822 0.27964 1.00000
Na9 Na 0.48170 0.40884 0.27320 1.00000
Na10 Na 0.15263 0.39921 0.27347 1.00000
Na11 Na 0.68179 0.70701 0.15384 1.00000
Na12 Na 0.08350 0.69753 0.14145 1.00000
Ti1 Ti 0.91811 0.81232 0.87329 1.00000
Ti2 Ti 0.58509 0.80981 0.87471 1.00000
Ti3 Ti 0.19352 0.49160 0.98954 1.00000
Ti4 Ti 0.01131 0.00261 0.99876 1.00000
Ti5 Ti 0.24907 0.81106 0.87751 1.00000
Ti6 Ti 0.94468 0.88260 0.56823 1.00000
Ti7 Ti 0.61657 0.87337 0.56156 1.00000
Ti8 Ti 0.27685 0.88268 0.57217 1.00000
Ti9 Ti 0.77988 0.37593 0.55931 1.00000
Ti10 Ti 0.44808 0.37661 0.55253 1.00000
Ti11 Ti 0.88505 0.62325 0.44161 1.00000
Ti12 Ti 0.11739 0.37286 0.55760 1.00000
Ti13 Ti 0.54717 0.62664 0.44329 1.00000
Ti14 Ti 0.21669 0.62318 0.44694 1.00000
Ti15 Ti 0.71913 0.11769 0.43009 1.00000
Ti16 Ti 0.38690 0.11614 0.42965 1.00000
Ti17 Ti 0.04781 0.12611 0.43897 1.00000
Ti18 Ti 0.68004 0.99614 0.00200 1.00000
Ti19 Ti 0.34520 0.00367 0.99733 1.00000
Ti20 Ti 0.75016 0.18777 0.12453 1.00000
Ti21 Ti 0.41809 0.18857 0.12557 1.00000
Ti22 Ti 0.85360 0.50212 0.00481 1.00000
Ti23 Ti 0.51793 0.50710 0.00555 1.00000
Ti24 Ti 0.08208 0.19183 0.12568 1.00000
O1 O 0.77763 0.69446 0.93872 1.00000
O2 O 0.44629 0.69442 0.93627 1.00000
O3 O 0.71165 0.93890 0.85051 1.00000
O4 O 0.11408 0.69249 0.93514 1.00000
O5 O 0.38044 0.93910 0.85125 1.00000
O6 O 0.04555 0.93601 0.85356 1.00000
O7 O 0.68401 0.48340 0.89344 1.00000
O8 O 0.79976 0.12475 0.95742 1.00000
O9 O 0.35896 0.48400 0.88398 1.00000
O10 O 0.46758 0.12432 0.95247 1.00000
O11 O 0.01942 0.48553 0.89142 1.00000
O12 O 0.95130 0.78195 0.72523 1.00000
O13 O 0.13242 0.12318 0.95671 1.00000
O14 O 0.61760 0.78465 0.72447 1.00000
O15 O 0.28320 0.78343 0.72689 1.00000
O16 O 0.73422 0.98978 0.59060 1.00000
O17 O 0.40498 0.99075 0.59108 1.00000
O18 O 0.06908 0.99189 0.59332 1.00000
O19 O 0.94651 0.32829 0.65565 1.00000
O20 O 0.61240 0.32198 0.65555 1.00000
O21 O 0.82168 0.77735 0.51718 1.00000
O22 O 0.71881 0.55328 0.56969 1.00000
O23 O 0.28513 0.31969 0.65253 1.00000
O24 O 0.48522 0.77814 0.51848 1.00000
O25 O 0.38453 0.55377 0.56939 1.00000
O26 O 0.15240 0.78315 0.51387 1.00000
O27 O 0.05473 0.55284 0.56881 1.00000
O28 O 0.94561 0.44591 0.43148 1.00000
O29 O 0.84327 0.22252 0.48261 1.00000
O30 O 0.60984 0.44693 0.43151 1.00000
O31 O 0.51320 0.21638 0.48624 1.00000
O32 O 0.71785 0.67167 0.34577 1.00000
O33 O 0.27993 0.44595 0.43027 1.00000
O34 O 0.17953 0.22115 0.48256 1.00000
O35 O 0.38008 0.68001 0.34714 1.00000
O36 O 0.05243 0.67665 0.34437 1.00000
O37 O 0.93107 0.00979 0.40918 1.00000
O38 O 0.59556 0.00782 0.40660 1.00000
O39 O 0.26019 0.00933 0.40880 1.00000
O40 O 0.71444 0.21687 0.27406 1.00000
O41 O 0.38193 0.21798 0.27396 1.00000
O42 O 0.04853 0.21588 0.27587 1.00000
O43 O 0.86531 0.87331 0.04437 1.00000
O44 O 0.96819 0.51858 0.11359 1.00000
O45 O 0.53335 0.87937 0.04144 1.00000
O46 O 0.64169 0.51635 0.11379 1.00000
O47 O 0.19715 0.87676 0.04495 1.00000
O48 O 0.30483 0.51330 0.10434 1.00000
O49 O 0.95746 0.06163 0.14921 1.00000
O50 O 0.62011 0.06376 0.14649 1.00000
O51 O 0.88870 0.30649 0.06239 1.00000
O52 O 0.28727 0.06198 0.14747 1.00000
O53 O 0.55427 0.30699 0.06434 1.00000
O54 O 0.22125 0.30601 0.06367 1.00000
