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NaTb4Ti4(S2O5)2

Alexandria ALEX

Alex-ID: agm011020249 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaTb4Ti4(S2O5)2
Alex-ID
agm011020249
Elements
5
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.17
ų
Cell a
11.6727
Å
Cell b
11.6727
Å
Cell c
5.4930
Å
α angle
89.53
°
β angle
89.53
°
γ angle
152.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb4Ti4(S2O5)2
Na
1.00 · 4.3%
Tb
4.00 · 17.4%
Ti
4.00 · 17.4%
S
4.00 · 17.4%
O
10.00 · 43.5%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-3.1893
eV/atom
Corrected total energy
-190.8746
eV
Raw total energy
-181.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
4.6232
Total magnetisation
0.6583
μB

Additional Information

Prototype ID

AB4C4D4E10_0_spg12

Decomposition

Na2TiS2O NaTbS2 Tb2Ti2S2O5 Tb2Ti2O7 Ti3S4

Computed at

2024-05-14 20:56:30.602372

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: agm011020249).

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 agm011020249
data_agm011020249
_cell_length_a     11.67266
_cell_length_b     11.67266
_cell_length_c     5.49303
_cell_angle_alpha  89.52593
_cell_angle_beta   89.52593
_cell_angle_gamma  152.77624
_cell_volume       342.17058
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.91172 0.57885 0.75459 1.00000
  Tb2 Tb 0.57885 0.91172 0.75459 1.00000
  Tb3 Tb 0.42115 0.08828 0.24541 1.00000
  Tb4 Tb 0.08828 0.42115 0.24541 1.00000
  Ti1 Ti 0.15630 0.32188 0.73933 1.00000
  Ti2 Ti 0.32188 0.15630 0.73933 1.00000
  Ti3 Ti 0.67812 0.84370 0.26067 1.00000
  Ti4 Ti 0.84370 0.67812 0.26067 1.00000
  S1 S 0.04503 0.45444 0.75002 1.00000
  S2 S 0.45444 0.04503 0.75002 1.00000
  S3 S 0.54556 0.95497 0.24998 1.00000
  S4 S 0.95497 0.54556 0.24998 1.00000
  O1 O 0.39927 0.60073 0.50000 1.00000
  O2 O 0.23053 0.23053 0.73059 1.00000
  O3 O 0.10216 0.89784 0.50000 1.00000
  O4 O 0.59738 0.40262 0.00000 1.00000
  O5 O 0.76947 0.76947 0.26941 1.00000
  O6 O 0.89938 0.10062 0.00000 1.00000
  O7 O 0.89784 0.10216 0.50000 1.00000
  O8 O 0.60073 0.39927 0.50000 1.00000
  O9 O 0.10062 0.89938 0.00000 1.00000
  O10 O 0.40262 0.59738 0.00000 1.00000
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