KTbH2S2O9
Alexandria ALEXAlex-ID: agm006313697 · Space group: P2_1/c (#14)
Basic Information
Formula
KTbH2S2O9
Alex-ID
agm006313697
Elements
5
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
793.58
ų
Cell a
10.1711
Å
Cell b
8.6194
Å
Cell c
10.6545
Å
α angle
90.00
°
β angle
121.83
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KTbH2S2O9
K
4.00 · 6.7%
Tb
4.00 · 6.7%
H
8.00 · 13.3%
S
8.00 · 13.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0051
eV/atom
Formation energy
-2.4086
eV/atom
Corrected total energy
-404.8851
eV
Raw total energy
-374.2950
eV
Electronic Structure
Indirect band gap
5.6372
eV
Direct band gap
5.6718
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
ABC2D2E9_12_spg14
Decomposition
K3Tb(SO4)3 Tb2(SO4)3 H2O
Computed at
2024-12-19 01:58:18
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: agm006313697).
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 agm006313697
data_agm006313697
_cell_length_a 10.17115
_cell_length_b 8.61943
_cell_length_c 10.65452
_cell_angle_alpha 90.00000
_cell_angle_beta 121.83264
_cell_angle_gamma 90.00000
_cell_volume 793.58360
_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
K1 K 0.21073 0.80820 0.02252 1.00000
K2 K 0.78927 0.30820 0.47748 1.00000
K3 K 0.78927 0.19180 0.97748 1.00000
K4 K 0.21073 0.69180 0.52252 1.00000
Tb1 Tb 0.72924 0.83678 0.24592 1.00000
Tb2 Tb 0.27076 0.33678 0.25408 1.00000
Tb3 Tb 0.27076 0.16322 0.75408 1.00000
Tb4 Tb 0.72924 0.66322 0.74592 1.00000
H1 H 0.73238 0.51109 0.16864 1.00000
H2 H 0.26762 0.01109 0.33136 1.00000
H3 H 0.26762 0.48891 0.83136 1.00000
H4 H 0.73238 0.98891 0.66864 1.00000
H5 H 0.58897 0.51093 0.18923 1.00000
H6 H 0.41103 0.01093 0.31077 1.00000
H7 H 0.41103 0.48907 0.81077 1.00000
H8 H 0.58897 0.98907 0.68923 1.00000
S1 S 0.47071 0.17290 0.09258 1.00000
S2 S 0.52929 0.67290 0.40742 1.00000
S3 S 0.52929 0.82710 0.90742 1.00000
S4 S 0.47071 0.32710 0.59258 1.00000
S5 S 0.94227 0.88868 0.62643 1.00000
S6 S 0.05773 0.38868 0.87357 1.00000
S7 S 0.05773 0.11132 0.37357 1.00000
S8 S 0.94227 0.61132 0.12643 1.00000
O1 O 0.44634 0.29968 0.17396 1.00000
O2 O 0.55366 0.79968 0.32604 1.00000
O3 O 0.55366 0.70032 0.82604 1.00000
O4 O 0.44634 0.20032 0.67396 1.00000
O5 O 0.58780 0.06623 0.20519 1.00000
O6 O 0.41220 0.56623 0.29481 1.00000
O7 O 0.41220 0.93377 0.79481 1.00000
O8 O 0.58780 0.43377 0.70519 1.00000
O9 O 0.32203 0.08985 0.99241 1.00000
O10 O 0.67797 0.58985 0.50759 1.00000
O11 O 0.67797 0.91015 0.00759 1.00000
O12 O 0.32203 0.41015 0.49241 1.00000
O13 O 0.51952 0.23921 0.99430 1.00000
O14 O 0.48048 0.73921 0.50570 1.00000
O15 O 0.48048 0.76079 0.00570 1.00000
O16 O 0.51952 0.26079 0.49430 1.00000
O17 O 0.92938 0.78307 0.73076 1.00000
O18 O 0.07062 0.28307 0.76924 1.00000
O19 O 0.07062 0.21693 0.26924 1.00000
O20 O 0.92938 0.71693 0.23076 1.00000
O21 O 0.10255 0.95131 0.70658 1.00000
O22 O 0.89745 0.45131 0.79342 1.00000
O23 O 0.89745 0.04869 0.29342 1.00000
O24 O 0.10255 0.54869 0.20658 1.00000
O25 O 0.91901 0.79729 0.49628 1.00000
O26 O 0.08099 0.29729 0.00372 1.00000
O27 O 0.08099 0.20271 0.50372 1.00000
O28 O 0.91901 0.70271 0.99628 1.00000
O29 O 0.82424 0.01248 0.57545 1.00000
O30 O 0.17576 0.51248 0.92455 1.00000
O31 O 0.17576 0.98752 0.42455 1.00000
O32 O 0.82424 0.48752 0.07545 1.00000
O33 O 0.69454 0.55062 0.23258 1.00000
O34 O 0.30546 0.05062 0.26742 1.00000
O35 O 0.30546 0.44938 0.76742 1.00000
O36 O 0.69454 0.94938 0.73258 1.00000
