Na2TeHSeO5F3
Alexandria ALEXAlex-ID: agm006336337 · Space group: P2_1/c (#14)
Basic Information
Formula
Na2TeHSeO5F3
Alex-ID
agm006336337
Elements
6
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
736.28
ų
Cell a
8.2499
Å
Cell b
7.9742
Å
Cell c
11.1935
Å
α angle
90.00
°
β angle
90.89
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2TeHSeO5F3
Na
8.00 · 15.4%
Te
4.00 · 7.7%
H
4.00 · 7.7%
Se
4.00 · 7.7%
O
20.00 · 38.5%
F
12.00 · 23.1%
Energy & Stability
Energy above hull
0.0076
eV/atom
Formation energy
-1.9297
eV/atom
Corrected total energy
-266.5980
eV
Raw total energy
-252.5522
eV
Electronic Structure
Indirect band gap
3.7142
eV
Direct band gap
3.7142
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
ABCD2E3F5_0_spg14
Decomposition
TeHO3 Na2TeH6SeO10 NaTeF5 Na2SeO4 Na3H(SeO4)2 TeSeO4
Computed at
2025-02-26 21:26:46
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: agm006336337).
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 agm006336337
data_agm006336337
_cell_length_a 8.24986
_cell_length_b 7.97416
_cell_length_c 11.19349
_cell_angle_alpha 90.00000
_cell_angle_beta 90.89431
_cell_angle_gamma 90.00000
_cell_volume 736.28209
_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 0.57537 0.47915 0.75808 1.00000
Na2 Na 0.42463 0.97915 0.74192 1.00000
Na3 Na 0.42463 0.52085 0.24192 1.00000
Na4 Na 0.57537 0.02085 0.25808 1.00000
Na5 Na 0.78286 0.20261 0.97530 1.00000
Na6 Na 0.21714 0.70261 0.52470 1.00000
Na7 Na 0.21714 0.79739 0.02470 1.00000
Na8 Na 0.78286 0.29739 0.47530 1.00000
Te1 Te 0.10158 0.44849 0.78893 1.00000
Te2 Te 0.89842 0.94849 0.71107 1.00000
Te3 Te 0.89842 0.55151 0.21107 1.00000
Te4 Te 0.10158 0.05151 0.28893 1.00000
H1 H 0.05754 0.12886 0.57680 1.00000
H2 H 0.94246 0.62886 0.92320 1.00000
H3 H 0.94246 0.87114 0.42320 1.00000
H4 H 0.05754 0.37114 0.07680 1.00000
Se1 Se 0.36538 0.23261 0.99664 1.00000
Se2 Se 0.63462 0.73261 0.50336 1.00000
Se3 Se 0.63462 0.76739 0.00336 1.00000
Se4 Se 0.36538 0.26739 0.49664 1.00000
O1 O 0.95272 0.14660 0.61982 1.00000
O2 O 0.04728 0.64660 0.88018 1.00000
O3 O 0.04728 0.85340 0.38018 1.00000
O4 O 0.95272 0.35340 0.11982 1.00000
O5 O 0.32295 0.04563 0.93898 1.00000
O6 O 0.67705 0.54563 0.56102 1.00000
O7 O 0.67705 0.95437 0.06102 1.00000
O8 O 0.32295 0.45437 0.43898 1.00000
O9 O 0.20162 0.36615 0.96906 1.00000
O10 O 0.79838 0.86615 0.53094 1.00000
O11 O 0.79838 0.63385 0.03094 1.00000
O12 O 0.20162 0.13385 0.46906 1.00000
O13 O 0.52596 0.31421 0.93115 1.00000
O14 O 0.47404 0.81421 0.56885 1.00000
O15 O 0.47404 0.68579 0.06885 1.00000
O16 O 0.52596 0.18579 0.43115 1.00000
O17 O 0.38185 0.26740 0.64514 1.00000
O18 O 0.61815 0.76740 0.85486 1.00000
O19 O 0.61815 0.73260 0.35486 1.00000
O20 O 0.38185 0.23260 0.14514 1.00000
F1 F 0.97413 0.06122 0.86044 1.00000
F2 F 0.02587 0.56122 0.63956 1.00000
F3 F 0.02587 0.93878 0.13956 1.00000
F4 F 0.97413 0.43878 0.36044 1.00000
F5 F 0.69569 0.08127 0.73436 1.00000
F6 F 0.30431 0.58127 0.76564 1.00000
F7 F 0.30431 0.91873 0.26564 1.00000
F8 F 0.69569 0.41873 0.23436 1.00000
F9 F 0.86075 0.39762 0.82369 1.00000
F10 F 0.13925 0.89762 0.67631 1.00000
F11 F 0.13925 0.60238 0.17631 1.00000
F12 F 0.86075 0.10238 0.32369 1.00000
