Na3U6TiF30
Alexandria ALEXAlex-ID: agm005265284 · Space group: P-3c1 (#165)
Basic Information
Formula
Na3U6TiF30
Alex-ID
agm005265284
Elements
4
Sites
80
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
1,127.69
ų
Cell a
9.9673
Å
Cell b
9.9673
Å
Cell c
13.1070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3U6TiF30
Na
6.00 · 7.5%
U
12.00 · 15.0%
Ti
2.00 · 2.5%
F
60.00 · 75.0%
Energy & Stability
Energy above hull
0.0071
eV/atom
Formation energy
-3.8203
eV/atom
Corrected total energy
-550.0190
eV
Raw total energy
-550.0191
eV
Electronic Structure
Indirect band gap
0.0122
eV
Direct band gap
0.0128
eV
DOS at Fermi level
51.8647
Total magnetisation
26.0002
μB
Additional Information
Prototype ID
AB3C6D30_2_spg165
Decomposition
Na3U4F19 Na2TiF6 U4F15 UF4
Computed at
2023-02-24 11:07:48.262276
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: agm005265284).
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 agm005265284
data_agm005265284
_cell_length_a 9.96734
_cell_length_b 9.96734
_cell_length_c 13.10697
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1127.69425
_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 0.66667 0.33333 0.66292 1.00000
Na2 Na 0.66667 0.33333 0.16292 1.00000
Na3 Na 0.33333 0.66667 0.33708 1.00000
Na4 Na 0.33333 0.66667 0.83708 1.00000
Na5 Na 0.00000 0.00000 0.50000 1.00000
Na6 Na 0.00000 0.00000 0.00000 1.00000
U1 U 0.07578 0.67243 0.60112 1.00000
U2 U 0.59665 0.92422 0.60112 1.00000
U3 U 0.32757 0.40335 0.60112 1.00000
U4 U 0.07578 0.40335 0.10112 1.00000
U5 U 0.32757 0.92422 0.10112 1.00000
U6 U 0.59665 0.67243 0.10112 1.00000
U7 U 0.92422 0.32757 0.39888 1.00000
U8 U 0.40335 0.07578 0.39888 1.00000
U9 U 0.67243 0.59665 0.39888 1.00000
U10 U 0.92422 0.59665 0.89888 1.00000
U11 U 0.67243 0.07578 0.89888 1.00000
U12 U 0.40335 0.32757 0.89888 1.00000
Ti1 Ti 0.00000 0.00000 0.75000 1.00000
Ti2 Ti 0.00000 0.00000 0.25000 1.00000
F1 F 0.87002 0.56548 0.71508 1.00000
F2 F 0.69546 0.12998 0.71508 1.00000
F3 F 0.43452 0.30454 0.71508 1.00000
F4 F 0.87002 0.30454 0.21508 1.00000
F5 F 0.43452 0.12998 0.21508 1.00000
F6 F 0.69546 0.56548 0.21508 1.00000
F7 F 0.12998 0.43452 0.28492 1.00000
F8 F 0.30454 0.87002 0.28492 1.00000
F9 F 0.56548 0.69546 0.28492 1.00000
F10 F 0.12998 0.69546 0.78492 1.00000
F11 F 0.56548 0.87002 0.78492 1.00000
F12 F 0.30454 0.43452 0.78492 1.00000
F13 F 0.88909 0.69295 0.51662 1.00000
F14 F 0.80387 0.11091 0.51662 1.00000
F15 F 0.30705 0.19613 0.51662 1.00000
F16 F 0.88909 0.19613 0.01662 1.00000
F17 F 0.30705 0.11091 0.01662 1.00000
F18 F 0.80387 0.69295 0.01662 1.00000
F19 F 0.11091 0.30705 0.48338 1.00000
F20 F 0.19613 0.88909 0.48338 1.00000
F21 F 0.69295 0.80387 0.48338 1.00000
F22 F 0.11091 0.80387 0.98338 1.00000
F23 F 0.69295 0.88909 0.98338 1.00000
F24 F 0.19613 0.30705 0.98338 1.00000
F25 F 0.11988 0.58890 0.44864 1.00000
F26 F 0.46902 0.88012 0.44864 1.00000
F27 F 0.41110 0.53098 0.44864 1.00000
F28 F 0.11988 0.53098 0.94864 1.00000
F29 F 0.41110 0.88012 0.94864 1.00000
F30 F 0.46902 0.58890 0.94864 1.00000
F31 F 0.88012 0.41110 0.55136 1.00000
F32 F 0.53098 0.11988 0.55136 1.00000
F33 F 0.58890 0.46902 0.55136 1.00000
F34 F 0.88012 0.46902 0.05136 1.00000
F35 F 0.58890 0.11988 0.05136 1.00000
F36 F 0.53098 0.41110 0.05136 1.00000
F37 F 0.07718 0.89836 0.66296 1.00000
F38 F 0.82118 0.92282 0.66296 1.00000
F39 F 0.10164 0.17882 0.66296 1.00000
F40 F 0.07718 0.17882 0.16296 1.00000
F41 F 0.10164 0.92282 0.16296 1.00000
F42 F 0.82118 0.89836 0.16296 1.00000
F43 F 0.92282 0.10164 0.33704 1.00000
F44 F 0.17882 0.07718 0.33704 1.00000
F45 F 0.89836 0.82118 0.33704 1.00000
F46 F 0.92282 0.82118 0.83704 1.00000
F47 F 0.89836 0.07718 0.83704 1.00000
F48 F 0.17882 0.10164 0.83704 1.00000
F49 F 0.33883 0.82691 0.63683 1.00000
F50 F 0.48808 0.66117 0.63683 1.00000
F51 F 0.17309 0.51192 0.63683 1.00000
F52 F 0.33883 0.51192 0.13683 1.00000
F53 F 0.17309 0.66117 0.13683 1.00000
F54 F 0.48808 0.82691 0.13683 1.00000
F55 F 0.66117 0.17309 0.36317 1.00000
F56 F 0.51192 0.33883 0.36317 1.00000
F57 F 0.82691 0.48808 0.36317 1.00000
F58 F 0.66117 0.48808 0.86317 1.00000
F59 F 0.82691 0.33883 0.86317 1.00000
F60 F 0.51192 0.17309 0.86317 1.00000
