Sr6Ti9Nb7O42
Alexandria ALEXAlex-ID: agm018724313 · Space group: P1 (#1)
Basic Information
Formula
Sr6Ti9Nb7O42
Alex-ID
agm018724313
Elements
4
Sites
64
Space group
P1 (#1)
Crystal system
triclinic
Volume
854.98
ų
Cell a
9.2941
Å
Cell b
9.3231
Å
Cell c
11.3514
Å
α angle
90.16
°
β angle
89.98
°
γ angle
119.63
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ti9Nb7O42
Sr
6.00 · 9.4%
Ti
9.00 · 14.1%
Nb
7.00 · 10.9%
O
42.00 · 65.6%
Energy & Stability
Energy above hull
0.0597
eV/atom
Formation energy
-3.3108
eV/atom
Corrected total energy
-571.8135
eV
Raw total energy
-542.3173
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
30.8056
Total magnetisation
0.3697
μB
Additional Information
Prototype ID
A6B7C9D42_0_spg8
Decomposition
TiO4 SrTi2O5 SrNb2O6 TiO2
Computed at
2024-11-05 02:01:53.590735
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: agm018724313).
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 agm018724313
data_agm018724313
_cell_length_a 9.29409
_cell_length_b 9.32311
_cell_length_c 11.35142
_cell_angle_alpha 90.16209
_cell_angle_beta 89.97946
_cell_angle_gamma 119.62935
_cell_volume 854.98031
_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
Sr1 Sr 0.62535 0.04922 0.74994 1.00000
Sr2 Sr 0.36725 0.95017 0.25042 1.00000
Sr3 Sr 0.95551 0.58306 0.74721 1.00000
Sr4 Sr 0.04889 0.42044 0.24995 1.00000
Sr5 Sr 0.57894 0.61996 0.24946 1.00000
Sr6 Sr 0.41750 0.36837 0.74917 1.00000
Ti1 Ti 0.26355 0.97834 0.59215 1.00000
Ti2 Ti 0.32865 0.66343 0.01426 1.00000
Ti3 Ti 0.33419 0.66597 0.49261 1.00000
Ti4 Ti 0.97745 0.71611 0.09322 1.00000
Ti5 Ti 0.71243 0.73129 0.59259 1.00000
Ti6 Ti 0.02338 0.28964 0.59035 1.00000
Ti7 Ti 0.66371 0.33453 0.99358 1.00000
Ti8 Ti 0.66585 0.33126 0.51533 1.00000
Ti9 Ti 0.28262 0.26237 0.09199 1.00000
Nb1 Nb 0.73978 0.01413 0.09356 1.00000
Nb2 Nb 0.73884 0.01184 0.41520 1.00000
Nb3 Nb 0.25650 0.98310 0.90986 1.00000
Nb4 Nb 0.98330 0.72184 0.40908 1.00000
Nb5 Nb 0.72406 0.73533 0.90591 1.00000
Nb6 Nb 0.02011 0.28028 0.90546 1.00000
Nb7 Nb 0.27587 0.25875 0.40935 1.00000
O1 O 0.76770 0.97645 0.92411 1.00000
O2 O 0.74503 0.96200 0.57924 1.00000
O3 O 0.79280 0.98139 0.25140 1.00000
O4 O 0.51489 0.81287 0.38898 1.00000
O5 O 0.51316 0.81417 0.10787 1.00000
O6 O 0.21878 0.01777 0.74718 1.00000
O7 O 0.22988 0.02368 0.42939 1.00000
O8 O 0.24983 0.03729 0.07702 1.00000
O9 O 0.49670 0.64736 0.89661 1.00000
O10 O 0.49124 0.63982 0.59972 1.00000
O11 O 0.35402 0.85144 0.89782 1.00000
O12 O 0.36085 0.85385 0.59902 1.00000
O13 O 0.18008 0.69921 0.10383 1.00000
O14 O 0.18744 0.70183 0.38938 1.00000
O15 O 0.30002 0.48766 0.39076 1.00000
O16 O 0.29736 0.48326 0.10295 1.00000
O17 O 0.02113 0.79299 0.92898 1.00000
O18 O 0.03796 0.78561 0.57554 1.00000
O19 O 0.01274 0.79936 0.24806 1.00000
O20 O 0.15293 0.50780 0.89280 1.00000
O21 O 0.14662 0.51055 0.59752 1.00000
O22 O 0.79088 0.76980 0.43151 1.00000
O23 O 0.78740 0.76398 0.07470 1.00000
O24 O 0.80229 0.78323 0.74597 1.00000
O25 O 0.84792 0.49738 0.10209 1.00000
O26 O 0.84923 0.49469 0.39645 1.00000
O27 O 0.98826 0.20472 0.74607 1.00000
O28 O 0.97715 0.20646 0.43030 1.00000
O29 O 0.97089 0.21114 0.07505 1.00000
O30 O 0.70156 0.51263 0.89037 1.00000
O31 O 0.69853 0.51550 0.60530 1.00000
O32 O 0.81712 0.30105 0.60638 1.00000
O33 O 0.81503 0.29842 0.89678 1.00000
O34 O 0.64597 0.14765 0.39911 1.00000
O35 O 0.64493 0.14887 0.10555 1.00000
O36 O 0.50440 0.35322 0.39570 1.00000
O37 O 0.50529 0.35970 0.09997 1.00000
O38 O 0.48356 0.18333 0.60465 1.00000
O39 O 0.48774 0.18688 0.89379 1.00000
O40 O 0.20075 0.21988 0.24748 1.00000
O41 O 0.21705 0.25582 0.57612 1.00000
O42 O 0.20902 0.22987 0.92787 1.00000
