K2SmNb6(Cl5O)3
Alexandria ALEXAlex-ID: agm010879845 · Space group: P-31c (#163)
Basic Information
Formula
K2SmNb6(Cl5O)3
Alex-ID
agm010879845
Elements
5
Sites
54
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,285.03
ų
Cell a
9.2255
Å
Cell b
9.2255
Å
Cell c
17.4344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2SmNb6(Cl5O)3
K
4.00 · 7.4%
Sm
2.00 · 3.7%
Nb
12.00 · 22.2%
Cl
30.00 · 55.6%
O
6.00 · 11.1%
Energy & Stability
Energy above hull
0.0031
eV/atom
Formation energy
-2.1401
eV/atom
Corrected total energy
-317.6235
eV
Raw total energy
-313.4098
eV
Electronic Structure
Indirect band gap
1.2234
eV
Direct band gap
1.2349
eV
DOS at Fermi level
-0.0571
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6E15_0_spg15
Decomposition
SmNb6Cl13O3 NbO2 K2(NbCl3)3 KNb10O18 K2SmCl5
Computed at
2024-09-22 21:46:06.383357
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: agm010879845).
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 agm010879845
data_agm010879845
_cell_length_a 9.22547
_cell_length_b 9.22547
_cell_length_c 17.43439
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1285.03250
_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 0.33333 0.66667 0.97463 1.00000
K2 K 0.66667 0.33333 0.02537 1.00000
K3 K 0.33333 0.66667 0.52537 1.00000
K4 K 0.66667 0.33333 0.47463 1.00000
Sm1 Sm 0.33333 0.66667 0.25000 1.00000
Sm2 Sm 0.66667 0.33333 0.75000 1.00000
Nb1 Nb 0.80375 0.81908 0.18294 1.00000
Nb2 Nb 0.01533 0.19625 0.18294 1.00000
Nb3 Nb 0.19625 0.01533 0.68294 1.00000
Nb4 Nb 0.01533 0.81908 0.31706 1.00000
Nb5 Nb 0.98467 0.18092 0.68294 1.00000
Nb6 Nb 0.81908 0.80375 0.68294 1.00000
Nb7 Nb 0.80375 0.98467 0.31706 1.00000
Nb8 Nb 0.18092 0.98467 0.18294 1.00000
Nb9 Nb 0.98467 0.80375 0.81706 1.00000
Nb10 Nb 0.18092 0.19625 0.31706 1.00000
Nb11 Nb 0.19625 0.18092 0.81706 1.00000
Nb12 Nb 0.81908 0.01533 0.81706 1.00000
Cl1 Cl 0.47130 0.40008 0.88522 1.00000
Cl2 Cl 0.59992 0.52870 0.61478 1.00000
Cl3 Cl 0.79629 0.01620 0.08800 1.00000
Cl4 Cl 0.52870 0.92878 0.38522 1.00000
Cl5 Cl 0.21204 0.42407 0.75000 1.00000
Cl6 Cl 0.92878 0.40008 0.61478 1.00000
Cl7 Cl 0.47130 0.07122 0.61478 1.00000
Cl8 Cl 0.79629 0.78010 0.41200 1.00000
Cl9 Cl 0.98380 0.20371 0.41200 1.00000
Cl10 Cl 0.01620 0.21990 0.91200 1.00000
Cl11 Cl 0.78010 0.98380 0.58800 1.00000
Cl12 Cl 0.52870 0.59992 0.11478 1.00000
Cl13 Cl 0.20371 0.98380 0.91200 1.00000
Cl14 Cl 0.57593 0.78796 0.75000 1.00000
Cl15 Cl 0.42407 0.21204 0.25000 1.00000
Cl16 Cl 0.40008 0.47130 0.38522 1.00000
Cl17 Cl 0.21204 0.78796 0.75000 1.00000
Cl18 Cl 0.21990 0.01620 0.41200 1.00000
Cl19 Cl 0.92878 0.52870 0.88522 1.00000
Cl20 Cl 0.78796 0.21204 0.25000 1.00000
Cl21 Cl 0.07122 0.59992 0.38522 1.00000
Cl22 Cl 0.98380 0.78010 0.08800 1.00000
Cl23 Cl 0.78010 0.79629 0.91200 1.00000
Cl24 Cl 0.40008 0.92878 0.11478 1.00000
Cl25 Cl 0.59992 0.07122 0.88522 1.00000
Cl26 Cl 0.01620 0.79629 0.58800 1.00000
Cl27 Cl 0.20371 0.21990 0.58800 1.00000
Cl28 Cl 0.78796 0.57593 0.25000 1.00000
Cl29 Cl 0.07122 0.47130 0.11478 1.00000
Cl30 Cl 0.21990 0.20371 0.08800 1.00000
O1 O 0.81227 0.18773 0.75000 1.00000
O2 O 0.37546 0.18773 0.75000 1.00000
O3 O 0.81227 0.62454 0.75000 1.00000
O4 O 0.18773 0.37546 0.25000 1.00000
O5 O 0.18773 0.81227 0.25000 1.00000
O6 O 0.62454 0.81227 0.25000 1.00000
