NaTbH2S2O9
Alexandria ALEXAlex-ID: agm005229746 · Space group: P3_121 (#152)
Basic Information
Formula
NaTbH2S2O9
Alex-ID
agm005229746
Elements
5
Sites
45
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
534.35
ų
Cell a
6.9295
Å
Cell b
6.9295
Å
Cell c
12.8496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaTbH2S2O9
Na
3.00 · 6.7%
Tb
3.00 · 6.7%
H
6.00 · 13.3%
S
6.00 · 13.3%
O
27.00 · 60.0%
Energy & Stability
Energy above hull
0.0026
eV/atom
Formation energy
-2.3878
eV/atom
Corrected total energy
-303.3778
eV
Raw total energy
-280.4351
eV
Electronic Structure
Indirect band gap
5.7934
eV
Direct band gap
5.7934
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2E9_9_spg152
Decomposition
Tb2(SO4)3 Na2SO4 H2O
Computed at
2024-10-04 22:07:34
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: agm005229746).
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 agm005229746
data_agm005229746
_cell_length_a 6.92955
_cell_length_b 6.92955
_cell_length_c 12.84956
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 534.35352
_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 0.47506 0.00000 0.83333 1.00000
Na2 Na 0.52494 0.52494 0.50000 1.00000
Na3 Na 0.00000 0.47506 0.16667 1.00000
Tb1 Tb 1.00000 0.43741 0.66667 1.00000
Tb2 Tb 0.43741 1.00000 0.33333 1.00000
Tb3 Tb 0.56259 0.56259 0.00000 1.00000
H1 H 0.90495 0.95754 0.70838 1.00000
H2 H 0.05259 0.09505 0.37505 1.00000
H3 H 0.04246 0.94741 0.04172 1.00000
H4 H 0.09505 0.05259 0.62495 1.00000
H5 H 0.95754 0.90495 0.29162 1.00000
H6 H 0.94741 0.04246 0.95828 1.00000
S1 S 0.98515 0.44379 0.42694 1.00000
S2 S 0.45865 0.01485 0.09361 1.00000
S3 S 0.55621 0.54135 0.76028 1.00000
S4 S 0.01485 0.45865 0.90639 1.00000
S5 S 0.44379 0.98515 0.57306 1.00000
S6 S 0.54135 0.55621 0.23972 1.00000
O1 O 0.12427 0.38543 0.49533 1.00000
O2 O 0.26117 0.87573 0.16199 1.00000
O3 O 0.61457 0.73883 0.82866 1.00000
O4 O 0.87573 0.26117 0.83801 1.00000
O5 O 0.38543 0.12427 0.50467 1.00000
O6 O 0.73883 0.61457 0.17134 1.00000
O7 O 0.86700 0.51625 0.50046 1.00000
O8 O 0.64924 0.13300 0.16713 1.00000
O9 O 0.48375 0.35076 0.83379 1.00000
O10 O 0.13300 0.64924 0.83287 1.00000
O11 O 0.51625 0.86700 0.49954 1.00000
O12 O 0.35076 0.48375 0.16621 1.00000
O13 O 1.00000 0.08914 0.66667 1.00000
O14 O 0.08914 1.00000 0.33333 1.00000
O15 O 0.91086 0.91086 0.00000 1.00000
O16 O 0.12553 0.62138 0.35188 1.00000
O17 O 0.49585 0.87447 0.01855 1.00000
O18 O 0.37862 0.50415 0.68522 1.00000
O19 O 0.87447 0.49585 0.98145 1.00000
O20 O 0.62138 0.12553 0.64812 1.00000
O21 O 0.50415 0.37862 0.31478 1.00000
O22 O 0.82692 0.24393 0.36639 1.00000
O23 O 0.41700 0.17308 0.03306 1.00000
O24 O 0.75607 0.58300 0.69972 1.00000
O25 O 0.17308 0.41700 0.96694 1.00000
O26 O 0.24393 0.82692 0.63361 1.00000
O27 O 0.58300 0.75607 0.30028 1.00000
