Ca7NbSi4O17F
Alexandria ALEXAlex-ID: agm003276249 · Space group: Pc (#7)
Basic Information
Formula
Ca7NbSi4O17F
Alex-ID
agm003276249
Elements
5
Sites
60
Space group
Pc (#7)
Crystal system
monoclinic
Volume
813.11
ų
Cell a
7.4479
Å
Cell b
10.5463
Å
Cell c
10.9883
Å
α angle
90.00
°
β angle
109.60
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca7NbSi4O17F
Ca
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
0.0000
eV/atom
Formation energy
-3.4853
eV/atom
Corrected total energy
-472.0915
eV
Raw total energy
-448.2137
eV
Electronic Structure
Indirect band gap
3.6705
eV
Direct band gap
3.6771
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC4D7E17_0_spg7
Decomposition
Ca7NbSi4O17F
Computed at
2022-05-04 23:27:38.632530
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: agm003276249).
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 agm003276249
data_agm003276249
_cell_length_a 7.44793
_cell_length_b 10.54632
_cell_length_c 10.98828
_cell_angle_alpha 90.00000
_cell_angle_beta 109.59699
_cell_angle_gamma 90.00000
_cell_volume 813.11489
_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
Ca1 Ca 0.48315 0.64871 0.93296 1.00000
Ca2 Ca 0.48315 0.35129 0.43296 1.00000
Ca3 Ca 0.97479 0.66655 0.92088 1.00000
Ca4 Ca 0.97479 0.33345 0.42088 1.00000
Ca5 Ca 0.68642 0.38136 0.80675 1.00000
Ca6 Ca 0.68642 0.61864 0.30675 1.00000
Ca7 Ca 0.17319 0.37305 0.82791 1.00000
Ca8 Ca 0.17319 0.62695 0.32791 1.00000
Ca9 Ca 0.35716 0.13336 0.65789 1.00000
Ca10 Ca 0.35716 0.86664 0.15789 1.00000
Ca11 Ca 0.55091 0.83962 0.56923 1.00000
Ca12 Ca 0.55091 0.16038 0.06923 1.00000
Ca13 Ca 0.03996 0.84641 0.56006 1.00000
Ca14 Ca 0.03996 0.15359 0.06006 1.00000
Nb1 Nb 0.86201 0.13867 0.68319 1.00000
Nb2 Nb 0.86201 0.86133 0.18319 1.00000
Si1 Si 0.65638 0.06915 0.36142 1.00000
Si2 Si 0.65638 0.93085 0.86142 1.00000
Si3 Si 0.23729 0.05658 0.37655 1.00000
Si4 Si 0.23729 0.94342 0.87655 1.00000
Si5 Si 0.35304 0.55695 0.61606 1.00000
Si6 Si 0.35304 0.44305 0.11606 1.00000
Si7 Si 0.79070 0.56070 0.60725 1.00000
Si8 Si 0.79070 0.43930 0.10725 1.00000
O1 O 0.77905 0.01038 0.50403 1.00000
O2 O 0.77905 0.98962 0.00403 1.00000
O3 O 0.26646 0.97150 0.50676 1.00000
O4 O 0.26646 0.02850 0.00676 1.00000
O5 O 0.68208 0.99824 0.23462 1.00000
O6 O 0.68208 0.00176 0.73462 1.00000
O7 O 0.06397 0.01443 0.24603 1.00000
O8 O 0.06397 0.98557 0.74603 1.00000
O9 O 0.67593 0.22083 0.34784 1.00000
O10 O 0.67593 0.77917 0.84784 1.00000
O11 O 0.23287 0.20480 0.41510 1.00000
O12 O 0.23287 0.79520 0.91510 1.00000
O13 O 0.37034 0.50663 0.75989 1.00000
O14 O 0.37034 0.49337 0.25989 1.00000
O15 O 0.92438 0.50824 0.74761 1.00000
O16 O 0.92438 0.49176 0.24761 1.00000
O17 O 0.22968 0.46922 0.49509 1.00000
O18 O 0.22968 0.53078 0.99509 1.00000
O19 O 0.78565 0.48001 0.47918 1.00000
O20 O 0.78565 0.51999 0.97918 1.00000
O21 O 0.30102 0.70578 0.58168 1.00000
O22 O 0.30102 0.29422 0.08168 1.00000
O23 O 0.81016 0.71176 0.58479 1.00000
O24 O 0.81016 0.28824 0.08479 1.00000
O25 O 0.04613 0.22861 0.63055 1.00000
O26 O 0.04613 0.77139 0.13055 1.00000
O27 O 0.62945 0.23571 0.62394 1.00000
O28 O 0.62945 0.76429 0.12394 1.00000
O29 O 0.93609 0.22145 0.84591 1.00000
O30 O 0.93609 0.77855 0.34591 1.00000
O31 O 0.42745 0.02760 0.33253 1.00000
O32 O 0.42745 0.97240 0.83253 1.00000
O33 O 0.57414 0.52806 0.61456 1.00000
O34 O 0.57414 0.47194 0.11456 1.00000
F1 F 0.45265 0.24922 0.84937 1.00000
F2 F 0.45265 0.75078 0.34937 1.00000
