K2Tb(NO3)6
Alexandria ALEXAlex-ID: agm020656411 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Tb(NO3)6
Alex-ID
agm020656411
Elements
4
Sites
54
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
763.36
ų
Cell a
8.5644
Å
Cell b
6.8275
Å
Cell c
15.4573
Å
α angle
90.00
°
β angle
122.37
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Tb(NO3)6
K
4.00 · 7.4%
Tb
2.00 · 3.7%
N
12.00 · 22.2%
O
36.00 · 66.7%
Energy & Stability
Energy above hull
0.0191
eV/atom
Formation energy
-1.4035
eV/atom
Corrected total energy
-363.3863
eV
Raw total energy
-338.1039
eV
Electronic Structure
Indirect band gap
0.0050
eV
Direct band gap
0.0080
eV
DOS at Fermi level
32.1731
Total magnetisation
2.4513
μB
Additional Information
Prototype ID
AB2C6D18_6_spg14
Decomposition
K2Tb(NO3)5 Tb(NO3)3 KO12 NO2
Computed at
2025-03-12 05:02:50
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: agm020656411).
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 agm020656411
data_agm020656411
_cell_length_a 8.56444
_cell_length_b 6.82749
_cell_length_c 15.45729
_cell_angle_alpha 90.00000
_cell_angle_beta 122.37353
_cell_angle_gamma 90.00000
_cell_volume 763.36400
_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 0.61726 0.78264 0.15677 1.00000
K2 K 0.38274 0.28264 0.34323 1.00000
K3 K 0.38274 0.21736 0.84323 1.00000
K4 K 0.61726 0.71736 0.65677 1.00000
Tb1 Tb 0.00000 0.50000 0.00000 1.00000
Tb2 Tb 0.00000 0.00000 0.50000 1.00000
N1 N 0.90456 0.27755 0.61470 1.00000
N2 N 0.22258 0.76854 0.18137 1.00000
N3 N 0.32638 0.25638 0.04589 1.00000
N4 N 0.90456 0.22245 0.11470 1.00000
N5 N 0.77742 0.26854 0.31863 1.00000
N6 N 0.67362 0.75638 0.45411 1.00000
N7 N 0.77742 0.23146 0.81863 1.00000
N8 N 0.67362 0.74362 0.95411 1.00000
N9 N 0.32638 0.24362 0.54589 1.00000
N10 N 0.09544 0.72245 0.38530 1.00000
N11 N 0.09544 0.77755 0.88530 1.00000
N12 N 0.22258 0.73146 0.68137 1.00000
O1 O 0.44755 0.35719 0.55526 1.00000
O2 O 0.04932 0.71746 0.61928 1.00000
O3 O 0.28233 0.09037 0.48944 1.00000
O4 O 0.16916 0.70934 0.48183 1.00000
O5 O 0.55245 0.85719 0.94474 1.00000
O6 O 0.30115 0.88088 0.66954 1.00000
O7 O 0.69885 0.38088 0.83046 1.00000
O8 O 0.13702 0.61210 0.33754 1.00000
O9 O 0.83084 0.20934 0.01817 1.00000
O10 O 0.28233 0.40963 0.98944 1.00000
O11 O 0.97442 0.64177 0.84018 1.00000
O12 O 0.71767 0.59037 0.01056 1.00000
O13 O 0.31295 0.89126 0.24927 1.00000
O14 O 0.68705 0.10874 0.75073 1.00000
O15 O 0.68705 0.39126 0.25073 1.00000
O16 O 0.30115 0.61912 0.16954 1.00000
O17 O 0.55245 0.64281 0.44474 1.00000
O18 O 0.69885 0.11912 0.33046 1.00000
O19 O 0.86298 0.11210 0.16246 1.00000
O20 O 0.13702 0.88790 0.83754 1.00000
O21 O 0.23845 0.27243 0.58992 1.00000
O22 O 0.16916 0.79066 0.98183 1.00000
O23 O 0.95068 0.21746 0.88072 1.00000
O24 O 0.04932 0.78254 0.11928 1.00000
O25 O 0.02558 0.14177 0.65982 1.00000
O26 O 0.86298 0.38790 0.66246 1.00000
O27 O 0.23845 0.22757 0.08992 1.00000
O28 O 0.44755 0.14281 0.05526 1.00000
O29 O 0.71767 0.90963 0.51056 1.00000
O30 O 0.02558 0.35823 0.15982 1.00000
O31 O 0.76155 0.77243 0.91008 1.00000
O32 O 0.95068 0.28254 0.38072 1.00000
O33 O 0.83084 0.29066 0.51817 1.00000
O34 O 0.31295 0.60874 0.74927 1.00000
O35 O 0.97442 0.85823 0.34018 1.00000
O36 O 0.76155 0.72757 0.41008 1.00000
