Na3SeO4F
Alexandria ALEXAlex-ID: agm021736743 · Space group: P2_1/m (#11)
Basic Information
Formula
Na3SeO4F
Alex-ID
agm021736743
Elements
4
Sites
108
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
1,550.18
ų
Cell a
7.2447
Å
Cell b
11.9082
Å
Cell c
18.8782
Å
α angle
72.14
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3SeO4F
Na
36.00 · 33.3%
Se
12.00 · 11.1%
O
48.00 · 44.4%
F
12.00 · 11.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0234
eV/atom
Corrected total energy
-562.9398
eV
Raw total energy
-529.2299
eV
Electronic Structure
Indirect band gap
3.7851
eV
Direct band gap
3.7905
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC3D4_21_spg11
Decomposition
Na3SeO4F
Computed at
2024-09-22 01:52:57.027715
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: agm021736743).
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 agm021736743
data_agm021736743
_cell_length_a 7.24473
_cell_length_b 11.90818
_cell_length_c 18.87823
_cell_angle_alpha 72.14158
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1550.18209
_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 0.50000 0.50000 1.00000
Na2 Na 0.50000 0.50000 0.50000 1.00000
Na3 Na 0.75000 0.69459 0.35111 1.00000
Na4 Na 0.25000 0.30541 0.64889 1.00000
Na5 Na 0.75000 0.12636 0.11588 1.00000
Na6 Na 0.25000 0.87364 0.88412 1.00000
Na7 Na 0.75000 0.60030 0.61328 1.00000
Na8 Na 0.25000 0.39970 0.38672 1.00000
Na9 Na 0.75000 0.18496 0.85474 1.00000
Na10 Na 0.25000 0.81504 0.14526 1.00000
Na11 Na 0.75000 0.09645 0.39639 1.00000
Na12 Na 0.25000 0.90355 0.60361 1.00000
Na13 Na 0.00000 0.00000 0.00000 1.00000
Na14 Na 0.50000 0.00000 0.00000 1.00000
Na15 Na 0.75000 0.55837 0.89453 1.00000
Na16 Na 0.25000 0.44163 0.10547 1.00000
Na17 Na 0.96343 0.97573 0.28063 1.00000
Na18 Na 0.46343 0.02427 0.71937 1.00000
Na19 Na 0.03657 0.02427 0.71937 1.00000
Na20 Na 0.53657 0.97573 0.28063 1.00000
Na21 Na 0.97496 0.81123 0.46350 1.00000
Na22 Na 0.47496 0.18877 0.53650 1.00000
Na23 Na 0.02504 0.18877 0.53650 1.00000
Na24 Na 0.52504 0.81123 0.46350 1.00000
Na25 Na 0.99883 0.27095 0.24301 1.00000
Na26 Na 0.49883 0.72905 0.75699 1.00000
Na27 Na 0.00117 0.72905 0.75699 1.00000
Na28 Na 0.50117 0.27095 0.24301 1.00000
Na29 Na 0.96988 0.44866 0.77447 1.00000
Na30 Na 0.46988 0.55134 0.22553 1.00000
Na31 Na 0.03012 0.55134 0.22553 1.00000
Na32 Na 0.53012 0.44866 0.77447 1.00000
Na33 Na 0.97126 0.28839 0.96996 1.00000
Na34 Na 0.47126 0.71161 0.03004 1.00000
Na35 Na 0.02874 0.71161 0.03004 1.00000
Na36 Na 0.52874 0.28839 0.96996 1.00000
Se1 Se 0.75000 0.80773 0.16264 1.00000
Se2 Se 0.25000 0.19227 0.83736 1.00000
Se3 Se 0.75000 0.91146 0.59930 1.00000
Se4 Se 0.25000 0.08854 0.40070 1.00000
Se5 Se 0.75000 0.29316 0.65429 1.00000
Se6 Se 0.25000 0.70684 0.34571 1.00000
Se7 Se 0.75000 0.45784 0.08537 1.00000
Se8 Se 0.25000 0.54216 0.91463 1.00000
Se9 Se 0.75000 0.39079 0.37556 1.00000
Se10 Se 0.25000 0.60921 0.62444 1.00000
Se11 Se 0.75000 0.88061 0.86876 1.00000
Se12 Se 0.25000 0.11939 0.13124 1.00000
O1 O 0.93735 0.82262 0.10884 1.00000
O2 O 0.43735 0.17738 0.89116 1.00000
O3 O 0.06265 0.17738 0.89116 1.00000
O4 O 0.56265 0.82262 0.10884 1.00000
O5 O 0.94022 0.89582 0.65175 1.00000
O6 O 0.44022 0.10418 0.34825 1.00000
O7 O 0.05978 0.10418 0.34825 1.00000
O8 O 0.55978 0.89582 0.65175 1.00000
O9 O 0.94106 0.21570 0.65182 1.00000
O10 O 0.44106 0.78430 0.34818 1.00000
O11 O 0.05894 0.78430 0.34818 1.00000
O12 O 0.55894 0.21570 0.65182 1.00000
O13 O 0.93886 0.44737 0.13790 1.00000
O14 O 0.43886 0.55263 0.86210 1.00000
O15 O 0.06114 0.55263 0.86210 1.00000
O16 O 0.56114 0.44737 0.13790 1.00000
O17 O 0.75000 0.91299 0.20427 1.00000
O18 O 0.25000 0.08701 0.79573 1.00000
O19 O 0.75000 0.80816 0.55599 1.00000
O20 O 0.25000 0.19184 0.44401 1.00000
O21 O 0.75000 0.33286 0.73207 1.00000
O22 O 0.25000 0.66714 0.26793 1.00000
O23 O 0.75000 0.35075 0.04500 1.00000
O24 O 0.25000 0.64925 0.95500 1.00000
O25 O 0.75000 0.67307 0.22622 1.00000
O26 O 0.25000 0.32693 0.77378 1.00000
O27 O 0.75000 0.04559 0.53574 1.00000
O28 O 0.25000 0.95441 0.46426 1.00000
O29 O 0.75000 0.41154 0.57852 1.00000
O30 O 0.25000 0.58846 0.42148 1.00000
O31 O 0.75000 0.58991 0.01899 1.00000
O32 O 0.25000 0.41009 0.98101 1.00000
O33 O 0.93773 0.87287 0.92167 1.00000
O34 O 0.43773 0.12713 0.07833 1.00000
O35 O 0.06227 0.12713 0.07833 1.00000
O36 O 0.56227 0.87287 0.92167 1.00000
O37 O 0.75000 0.00968 0.80001 1.00000
O38 O 0.25000 0.99032 0.19999 1.00000
O39 O 0.75000 0.76958 0.83162 1.00000
O40 O 0.25000 0.23042 0.16838 1.00000
O41 O 0.93762 0.47319 0.37581 1.00000
O42 O 0.43762 0.52681 0.62419 1.00000
O43 O 0.06238 0.52681 0.62419 1.00000
O44 O 0.56238 0.47319 0.37581 1.00000
O45 O 0.75000 0.26955 0.45004 1.00000
O46 O 0.25000 0.73045 0.54996 1.00000
O47 O 0.75000 0.34952 0.29841 1.00000
O48 O 0.25000 0.65048 0.70159 1.00000
F1 F 0.75000 0.64255 0.47709 1.00000
F2 F 0.25000 0.35745 0.52291 1.00000
F3 F 0.75000 0.91454 0.38008 1.00000
F4 F 0.25000 0.08546 0.61992 1.00000
F5 F 0.75000 0.14194 0.23287 1.00000
F6 F 0.25000 0.85806 0.76713 1.00000
F7 F 0.75000 0.12049 0.98957 1.00000
F8 F 0.25000 0.87951 0.01043 1.00000
F9 F 0.75000 0.60244 0.73880 1.00000
F10 F 0.25000 0.39756 0.26120 1.00000
F11 F 0.75000 0.37240 0.87629 1.00000
F12 F 0.25000 0.62760 0.12371 1.00000
