NbSn6OF15
Alexandria ALEXAlex-ID: agm005229805 · Space group: Cc (#9)
Basic Information
Formula
NbSn6OF15
Alex-ID
agm005229805
Elements
4
Sites
46
Space group
Cc (#9)
Crystal system
monoclinic
Volume
874.71
ų
Cell a
10.5508
Å
Cell b
10.5508
Å
Cell c
11.2381
Å
α angle
91.69
°
β angle
91.69
°
γ angle
44.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NbSn6OF15
Nb
2.00 · 4.3%
Sn
12.00 · 26.1%
O
2.00 · 4.3%
F
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7655
eV/atom
Corrected total energy
-247.9172
eV
Raw total energy
-246.5126
eV
Electronic Structure
Indirect band gap
2.7928
eV
Direct band gap
2.7937
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC6D15_2_spg9
Decomposition
NbSn6OF15
Computed at
2023-04-20 13:36:30.304715
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: agm005229805).
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 agm005229805
data_agm005229805
_cell_length_a 10.55078
_cell_length_b 10.55078
_cell_length_c 11.23813
_cell_angle_alpha 91.69012
_cell_angle_beta 91.69012
_cell_angle_gamma 44.39143
_cell_volume 874.71327
_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
Nb1 Nb 0.66827 0.33818 0.75680 1.00000
Nb2 Nb 0.33818 0.66827 0.25680 1.00000
Sn1 Sn 0.25267 0.44642 0.54400 1.00000
Sn2 Sn 0.55453 0.76061 0.96856 1.00000
Sn3 Sn 0.76061 0.55453 0.46856 1.00000
Sn4 Sn 0.44642 0.25267 0.04400 1.00000
Sn5 Sn 0.71567 0.87328 0.69211 1.00000
Sn6 Sn 0.13915 0.27948 0.81995 1.00000
Sn7 Sn 0.27948 0.13915 0.31995 1.00000
Sn8 Sn 0.87328 0.71567 0.19211 1.00000
Sn9 Sn 0.10640 0.73554 0.92140 1.00000
Sn10 Sn 0.26969 0.89103 0.58153 1.00000
Sn11 Sn 0.89103 0.26969 0.08153 1.00000
Sn12 Sn 0.73554 0.10640 0.42140 1.00000
O1 O 0.73304 0.38524 0.88639 1.00000
O2 O 0.38524 0.73304 0.38639 1.00000
F1 F 0.52045 0.81710 0.55173 1.00000
F2 F 0.19674 0.47293 0.93926 1.00000
F3 F 0.47293 0.19674 0.43926 1.00000
F4 F 0.81710 0.52045 0.05173 1.00000
F5 F 0.41394 0.48833 0.80306 1.00000
F6 F 0.57821 0.54578 0.66160 1.00000
F7 F 0.54578 0.57821 0.16160 1.00000
F8 F 0.48833 0.41394 0.30306 1.00000
F9 F 0.87362 0.60659 0.60217 1.00000
F10 F 0.39701 0.12061 0.91468 1.00000
F11 F 0.12061 0.39701 0.41468 1.00000
F12 F 0.60659 0.87362 0.10217 1.00000
F13 F 0.88696 0.83442 0.02776 1.00000
F14 F 0.15446 0.11933 0.47934 1.00000
F15 F 0.11933 0.15446 0.97934 1.00000
F16 F 0.83442 0.88696 0.52776 1.00000
F17 F 0.73750 0.12247 0.81776 1.00000
F18 F 0.89385 0.18371 0.66685 1.00000
F19 F 0.18371 0.89385 0.16685 1.00000
F20 F 0.12247 0.73750 0.31776 1.00000
F21 F 0.72728 0.71826 0.84459 1.00000
F22 F 0.29427 0.27376 0.66718 1.00000
F23 F 0.27376 0.29427 0.16718 1.00000
F24 F 0.71826 0.72728 0.34459 1.00000
F25 F 0.98552 0.72399 0.76128 1.00000
F26 F 0.28132 0.01629 0.74186 1.00000
F27 F 0.01629 0.28132 0.24186 1.00000
F28 F 0.72399 0.98552 0.26128 1.00000
F29 F 0.57120 0.29492 0.60013 1.00000
F30 F 0.29492 0.57120 0.10013 1.00000
