Ba7NbSi4O17F
Alexandria ALEXAlex-ID: agm010802491 · Space group: Pc (#7)
Basic Information
Formula
Ba7NbSi4O17F
Alex-ID
agm010802491
Elements
5
Sites
60
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,044.20
ų
Cell a
11.7645
Å
Cell b
8.1073
Å
Cell c
11.6778
Å
α angle
69.64
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba7NbSi4O17F
Ba
14.00 · 23.3%
Nb
2.00 · 3.3%
Si
8.00 · 13.3%
O
34.00 · 56.7%
F
2.00 · 3.3%
Energy & Stability
Energy above hull
0.0293
eV/atom
Formation energy
-3.3797
eV/atom
Corrected total energy
-464.6420
eV
Raw total energy
-440.7641
eV
Electronic Structure
Indirect band gap
3.7773
eV
Direct band gap
3.7773
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D7E17_0_spg7
Decomposition
Ba5Nb3O12F BaSiO3 Ba2SiO4 BaF2
Computed at
2024-07-25 04:38:44.949924
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: agm010802491).
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 agm010802491
data_agm010802491
_cell_length_a 11.76448
_cell_length_b 8.10734
_cell_length_c 11.67778
_cell_angle_alpha 69.63624
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1044.19991
_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
Ba1 Ba 0.66377 0.47772 0.08173 1.00000
Ba2 Ba 0.33623 0.47772 0.58173 1.00000
Ba3 Ba 0.68011 0.96597 0.08788 1.00000
Ba4 Ba 0.31989 0.96597 0.58788 1.00000
Ba5 Ba 0.37375 0.68855 0.18396 1.00000
Ba6 Ba 0.62625 0.68855 0.68396 1.00000
Ba7 Ba 0.37328 0.16731 0.17868 1.00000
Ba8 Ba 0.62672 0.16731 0.67868 1.00000
Ba9 Ba 0.12766 0.34307 0.34410 1.00000
Ba10 Ba 0.87234 0.34307 0.84410 1.00000
Ba11 Ba 0.83400 0.56239 0.41324 1.00000
Ba12 Ba 0.16600 0.56239 0.91324 1.00000
Ba13 Ba 0.83809 0.04919 0.42793 1.00000
Ba14 Ba 0.16191 0.04919 0.92793 1.00000
Nb1 Nb 0.13349 0.85837 0.31245 1.00000
Nb2 Nb 0.86651 0.85837 0.81245 1.00000
Si1 Si 0.05455 0.65701 0.62744 1.00000
Si2 Si 0.94545 0.65701 0.12744 1.00000
Si3 Si 0.04057 0.24686 0.62856 1.00000
Si4 Si 0.95943 0.24686 0.12856 1.00000
Si5 Si 0.54465 0.36373 0.39022 1.00000
Si6 Si 0.45535 0.36373 0.89022 1.00000
Si7 Si 0.55069 0.77692 0.39534 1.00000
Si8 Si 0.44931 0.77692 0.89534 1.00000
O1 O 0.01261 0.76437 0.48577 1.00000
O2 O 0.98739 0.76437 0.98577 1.00000
O3 O 0.96351 0.27078 0.50672 1.00000
O4 O 0.03649 0.27078 0.00672 1.00000
O5 O 0.98392 0.69982 0.73668 1.00000
O6 O 0.01608 0.69982 0.23668 1.00000
O7 O 0.99504 0.09118 0.75304 1.00000
O8 O 0.00496 0.09118 0.25304 1.00000
O9 O 0.18958 0.67262 0.65655 1.00000
O10 O 0.81042 0.67262 0.15655 1.00000
O11 O 0.17547 0.22388 0.60167 1.00000
O12 O 0.82453 0.22388 0.10167 1.00000
O13 O 0.50000 0.38191 0.25369 1.00000
O14 O 0.50000 0.38191 0.75369 1.00000
O15 O 0.51182 0.90228 0.25866 1.00000
O16 O 0.48818 0.90228 0.75866 1.00000
O17 O 0.45853 0.24757 0.49939 1.00000
O18 O 0.54147 0.24757 0.99939 1.00000
O19 O 0.46877 0.78303 0.50728 1.00000
O20 O 0.53123 0.78303 0.00728 1.00000
O21 O 0.67777 0.30180 0.41830 1.00000
O22 O 0.32223 0.30180 0.91830 1.00000
O23 O 0.68474 0.80513 0.42381 1.00000
O24 O 0.31526 0.80513 0.92381 1.00000
O25 O 0.21577 0.01165 0.37315 1.00000
O26 O 0.78423 0.01165 0.87315 1.00000
O27 O 0.21786 0.64709 0.37531 1.00000
O28 O 0.78214 0.64709 0.87531 1.00000
O29 O 0.20980 0.93615 0.16055 1.00000
O30 O 0.79020 0.93615 0.66055 1.00000
O31 O 0.02766 0.43697 0.66006 1.00000
O32 O 0.97234 0.43697 0.16006 1.00000
O33 O 0.53233 0.56992 0.39477 1.00000
O34 O 0.46767 0.56992 0.89477 1.00000
F1 F 0.24569 0.44926 0.14346 1.00000
F2 F 0.75431 0.44926 0.64346 1.00000
