Na2SrTb2Ti5O15
Alexandria ALEXAlex-ID: agm010779396 · Space group: C2 (#5)
Basic Information
Formula
Na2SrTb2Ti5O15
Alex-ID
agm010779396
Elements
5
Sites
50
Space group
C2 (#5)
Crystal system
monoclinic
Volume
583.88
ų
Cell a
19.5834
Å
Cell b
19.5834
Å
Cell c
5.5589
Å
α angle
82.06
°
β angle
97.94
°
γ angle
163.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2SrTb2Ti5O15
Na
4.00 · 8.0%
Sr
2.00 · 4.0%
Tb
4.00 · 8.0%
Ti
10.00 · 20.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0388
eV/atom
Formation energy
-3.4493
eV/atom
Corrected total energy
-427.3438
eV
Raw total energy
-406.2751
eV
Electronic Structure
Indirect band gap
2.4319
eV
Direct band gap
2.4319
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D5E15_3_spg5
Decomposition
NaTbTi2O6 SrTiO3
Computed at
2024-12-08 03:10:04.362806
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: agm010779396).
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 agm010779396
data_agm010779396
_cell_length_a 19.58337
_cell_length_b 19.58337
_cell_length_c 5.55887
_cell_angle_alpha 82.06407
_cell_angle_beta 97.93593
_cell_angle_gamma 163.94376
_cell_volume 583.87556
_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 0.94397 0.74124 0.14626 1.00000
Na2 Na 0.55502 0.15501 0.71673 1.00000
Na3 Na 0.15501 0.55502 0.28327 1.00000
Na4 Na 0.74124 0.94397 0.85374 1.00000
Sr1 Sr 0.35231 0.35231 0.50000 1.00000
Sr2 Sr 0.85082 0.85082 0.00000 1.00000
Tb1 Tb 0.64176 0.04885 0.74029 1.00000
Tb2 Tb 0.25522 0.45814 0.33414 1.00000
Tb3 Tb 0.45814 0.25522 0.66586 1.00000
Tb4 Tb 0.04885 0.64176 0.25971 1.00000
Ti1 Ti 0.70818 0.00858 0.31977 1.00000
Ti2 Ti 0.29206 0.39562 0.92214 1.00000
Ti3 Ti 0.90830 0.80426 0.56918 1.00000
Ti4 Ti 0.49777 0.19699 0.18090 1.00000
Ti5 Ti 0.10756 0.60879 0.76167 1.00000
Ti6 Ti 0.00858 0.70818 0.68023 1.00000
Ti7 Ti 0.60879 0.10756 0.23833 1.00000
Ti8 Ti 0.19699 0.49777 0.81910 1.00000
Ti9 Ti 0.80426 0.90830 0.43082 1.00000
Ti10 Ti 0.39562 0.29206 0.07786 1.00000
O1 O 0.18122 0.08694 0.76229 1.00000
O2 O 0.39896 0.39896 0.00000 1.00000
O3 O 0.68529 0.40286 0.43478 1.00000
O4 O 0.11750 0.02735 0.26516 1.00000
O5 O 0.04139 0.83875 0.57834 1.00000
O6 O 0.80051 0.28290 0.95823 1.00000
O7 O 0.28290 0.80051 0.04177 1.00000
O8 O 0.77799 0.49263 0.92058 1.00000
O9 O 0.58009 0.98114 0.32372 1.00000
O10 O 0.63578 0.23495 0.19442 1.00000
O11 O 0.40286 0.68529 0.56522 1.00000
O12 O 0.88129 0.36770 0.46940 1.00000
O13 O 0.89643 0.21407 0.64312 1.00000
O14 O 0.36770 0.88129 0.53060 1.00000
O15 O 0.18471 0.38696 0.92613 1.00000
O16 O 0.23495 0.63578 0.80558 1.00000
O17 O 0.08694 0.18122 0.23771 1.00000
O18 O 0.49263 0.77799 0.07942 1.00000
O19 O 0.56758 0.68417 0.17358 1.00000
O20 O 0.98247 0.29461 0.13870 1.00000
O21 O 0.80964 0.80964 0.50000 1.00000
O22 O 0.83875 0.04139 0.42166 1.00000
O23 O 0.68417 0.56758 0.82642 1.00000
O24 O 0.02735 0.11750 0.73484 1.00000
O25 O 0.49778 0.61578 0.65058 1.00000
O26 O 0.38696 0.18471 0.07387 1.00000
O27 O 0.21407 0.89643 0.35688 1.00000
O28 O 0.61578 0.49778 0.34942 1.00000
O29 O 0.98114 0.58009 0.67628 1.00000
O30 O 0.29461 0.98247 0.86130 1.00000
