Rb2Te2O2F7
Alexandria ALEXAlex-ID: agm006230100 · Space group: P2_1 (#4)
Basic Information
Formula
Rb2Te2O2F7
Alex-ID
agm006230100
Elements
4
Sites
52
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
987.23
ų
Cell a
12.9684
Å
Cell b
5.9776
Å
Cell c
12.7540
Å
α angle
86.89
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2Te2O2F7
Rb
8.00 · 15.4%
Te
8.00 · 15.4%
O
8.00 · 15.4%
F
28.00 · 53.8%
Energy & Stability
Energy above hull
0.1109
eV/atom
Formation energy
-2.4010
eV/atom
Corrected total energy
-237.1689
eV
Raw total energy
-231.5506
eV
Electronic Structure
Indirect band gap
0.5081
eV
Direct band gap
0.5462
eV
DOS at Fermi level
-0.2461
Total magnetisation
4.1775
μB
Additional Information
Prototype ID
A2B2C2D7_28_spg4
Decomposition
Rb2Te(OF2)2 Rb(TeO3)2 RbTeOF3 RbTeF5
Computed at
2024-10-25 08:17:24
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: agm006230100).
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 agm006230100
data_agm006230100
_cell_length_a 12.96844
_cell_length_b 5.97757
_cell_length_c 12.75399
_cell_angle_alpha 86.88784
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 987.22853
_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
Rb1 Rb 0.61384 0.74723 0.87827 1.00000
Rb2 Rb 0.11384 0.25277 0.12173 1.00000
Rb3 Rb 0.19307 0.72970 0.88139 1.00000
Rb4 Rb 0.69307 0.27030 0.11861 1.00000
Rb5 Rb 0.42061 0.75308 0.62063 1.00000
Rb6 Rb 0.92061 0.24692 0.37937 1.00000
Rb7 Rb 0.84087 0.76929 0.61971 1.00000
Rb8 Rb 0.34087 0.23071 0.38029 1.00000
Te1 Te 0.40135 0.77178 0.13848 1.00000
Te2 Te 0.90135 0.22822 0.86152 1.00000
Te3 Te 0.90248 0.77550 0.05754 1.00000
Te4 Te 0.40248 0.22450 0.94246 1.00000
Te5 Te 0.63260 0.72790 0.35955 1.00000
Te6 Te 0.13260 0.27210 0.64045 1.00000
Te7 Te 0.13158 0.72442 0.44450 1.00000
Te8 Te 0.63158 0.27558 0.55550 1.00000
O1 O 0.90324 0.96093 0.17870 1.00000
O2 O 0.40324 0.03907 0.82130 1.00000
O3 O 0.39907 0.88861 0.99547 1.00000
O4 O 0.89907 0.11139 0.00453 1.00000
O5 O 0.13168 0.53884 0.32328 1.00000
O6 O 0.63168 0.46116 0.67672 1.00000
O7 O 0.62679 0.61140 0.50241 1.00000
O8 O 0.12679 0.38860 0.49759 1.00000
F1 F 0.90835 0.52899 0.17378 1.00000
F2 F 0.40835 0.47101 0.82622 1.00000
F3 F 0.05961 0.78966 0.06641 1.00000
F4 F 0.55961 0.21034 0.93359 1.00000
F5 F 0.50693 0.55557 0.08342 1.00000
F6 F 0.00693 0.44443 0.91658 1.00000
F7 F 0.74418 0.77695 0.07634 1.00000
F8 F 0.24418 0.22305 0.92366 1.00000
F9 F 0.28390 0.57341 0.08756 1.00000
F10 F 0.78390 0.42659 0.91244 1.00000
F11 F 0.31192 0.04592 0.16762 1.00000
F12 F 0.81192 0.95408 0.83238 1.00000
F13 F 0.52256 0.97725 0.16361 1.00000
F14 F 0.02256 0.02275 0.83639 1.00000
F15 F 0.97469 0.71719 0.43329 1.00000
F16 F 0.47469 0.28281 0.56671 1.00000
F17 F 0.62864 0.02940 0.67204 1.00000
F18 F 0.12864 0.97060 0.32796 1.00000
F19 F 0.22125 0.54958 0.66590 1.00000
F20 F 0.72125 0.45042 0.33410 1.00000
F21 F 0.01087 0.47375 0.67024 1.00000
F22 F 0.51087 0.52625 0.32976 1.00000
F23 F 0.29032 0.71496 0.42786 1.00000
F24 F 0.79032 0.28504 0.57214 1.00000
F25 F 0.52724 0.94895 0.41052 1.00000
F26 F 0.02724 0.05105 0.58948 1.00000
F27 F 0.75007 0.91987 0.41472 1.00000
F28 F 0.25007 0.08013 0.58528 1.00000
