NaCeTiNbO6F
Alexandria ALEXAlex-ID: agm010449150 · Space group: P4_122 (#91)
Basic Information
Formula
NaCeTiNbO6F
Alex-ID
agm010449150
Elements
6
Sites
44
Space group
P4_122 (#91)
Crystal system
tetragonal
Volume
571.09
ų
Cell a
7.3921
Å
Cell b
7.3921
Å
Cell c
10.4513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaCeTiNbO6F
Na
4.00 · 9.1%
Ce
4.00 · 9.1%
Ti
4.00 · 9.1%
Nb
4.00 · 9.1%
O
24.00 · 54.5%
F
4.00 · 9.1%
Energy & Stability
Energy above hull
0.0345
eV/atom
Formation energy
-3.3577
eV/atom
Corrected total energy
-373.2887
eV
Raw total energy
-356.4337
eV
Electronic Structure
Indirect band gap
0.0032
eV
Direct band gap
0.0142
eV
DOS at Fermi level
26.3155
Total magnetisation
4.1981
μB
Additional Information
Prototype ID
ABCDEF6_1_spg91
Decomposition
CeNbO4 TiO2 NaF
Computed at
2024-12-09 02:38:24.892922
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: agm010449150).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010449150
data_agm010449150
_cell_length_a 7.39206
_cell_length_b 7.39206
_cell_length_c 10.45135
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 571.08833
_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
Na1 Na 0.00000 0.21079 0.00000 1.00000
Na2 Na 0.00000 0.78921 0.50000 1.00000
Na3 Na 0.21079 0.00000 0.75000 1.00000
Na4 Na 0.78921 0.00000 0.25000 1.00000
Ce1 Ce 0.50000 0.23010 0.00000 1.00000
Ce2 Ce 0.76990 0.50000 0.25000 1.00000
Ce3 Ce 0.23010 0.50000 0.75000 1.00000
Ce4 Ce 0.50000 0.76990 0.50000 1.00000
Ti1 Ti 0.00000 0.23777 0.50000 1.00000
Ti2 Ti 0.76223 0.00000 0.75000 1.00000
Ti3 Ti 0.00000 0.76223 0.00000 1.00000
Ti4 Ti 0.23777 0.00000 0.25000 1.00000
Nb1 Nb 0.24740 0.50000 0.25000 1.00000
Nb2 Nb 0.50000 0.75260 0.00000 1.00000
Nb3 Nb 0.75260 0.50000 0.75000 1.00000
Nb4 Nb 0.50000 0.24740 0.50000 1.00000
O1 O 0.05501 0.44201 0.37041 1.00000
O2 O 0.24590 0.26883 0.57081 1.00000
O3 O 0.46933 0.46933 0.37500 1.00000
O4 O 0.53067 0.53067 0.87500 1.00000
O5 O 0.55799 0.94499 0.87959 1.00000
O6 O 0.53067 0.46933 0.62500 1.00000
O7 O 0.73117 0.75410 0.67919 1.00000
O8 O 0.73117 0.24590 0.82081 1.00000
O9 O 0.75410 0.73117 0.07081 1.00000
O10 O 0.94499 0.55799 0.87041 1.00000
O11 O 0.93571 0.93571 0.87500 1.00000
O12 O 0.94499 0.44201 0.62959 1.00000
O13 O 0.06429 0.93571 0.12500 1.00000
O14 O 0.06429 0.06429 0.37500 1.00000
O15 O 0.05501 0.55799 0.12959 1.00000
O16 O 0.26883 0.24590 0.17919 1.00000
O17 O 0.24590 0.73117 0.92919 1.00000
O18 O 0.26883 0.75410 0.32081 1.00000
O19 O 0.44201 0.05501 0.37959 1.00000
O20 O 0.46933 0.53067 0.12500 1.00000
O21 O 0.44201 0.94499 0.12041 1.00000
O22 O 0.55799 0.05501 0.62041 1.00000
O23 O 0.75410 0.26883 0.42919 1.00000
O24 O 0.93571 0.06429 0.62500 1.00000
F1 F 0.23751 0.76249 0.62500 1.00000
F2 F 0.76249 0.23751 0.12500 1.00000
F3 F 0.76249 0.76249 0.37500 1.00000
F4 F 0.23751 0.23751 0.87500 1.00000
