Y4Se3(O5F3)2
Alexandria ALEXAlex-ID: agm008698804 · Space group: C2/c (#15)
Basic Information
Formula
Y4Se3(O5F3)2
Alex-ID
agm008698804
Elements
4
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
617.63
ų
Cell a
11.5914
Å
Cell b
11.5914
Å
Cell c
8.1504
Å
α angle
81.12
°
β angle
98.88
°
γ angle
145.14
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y4Se3(O5F3)2
Y
8.00 · 17.4%
Se
6.00 · 13.0%
O
20.00 · 43.5%
F
12.00 · 26.1%
Energy & Stability
Energy above hull
0.0473
eV/atom
Formation energy
-2.9703
eV/atom
Corrected total energy
-325.4927
eV
Raw total energy
-311.4469
eV
Electronic Structure
Indirect band gap
3.8963
eV
Direct band gap
3.9270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6D10_0_spg15
Decomposition
YSeO3F YF3 Y2(SeO4)3
Computed at
2025-01-02 20:22:25
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: agm008698804).
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 agm008698804
data_agm008698804
_cell_length_a 11.59145
_cell_length_b 11.59145
_cell_length_c 8.15044
_cell_angle_alpha 81.12227
_cell_angle_beta 98.87773
_cell_angle_gamma 145.14370
_cell_volume 617.63381
_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
Y1 Y 0.72153 0.15051 0.83085 1.00000
Y2 Y 0.71792 0.45525 0.03095 1.00000
Y3 Y 0.28208 0.54475 0.96905 1.00000
Y4 Y 0.84949 0.27847 0.33085 1.00000
Y5 Y 0.45525 0.71792 0.46905 1.00000
Y6 Y 0.27847 0.84949 0.16915 1.00000
Y7 Y 0.15051 0.72153 0.66915 1.00000
Y8 Y 0.54475 0.28208 0.53095 1.00000
Se1 Se 0.82805 0.01697 0.13623 1.00000
Se2 Se 0.60747 0.60747 0.75000 1.00000
Se3 Se 0.01697 0.82805 0.36377 1.00000
Se4 Se 0.98303 0.17195 0.63623 1.00000
Se5 Se 0.17195 0.98303 0.86377 1.00000
Se6 Se 0.39253 0.39253 0.25000 1.00000
O1 O 0.53689 0.41044 0.74380 1.00000
O2 O 0.29134 0.24952 0.42626 1.00000
O3 O 0.26248 0.97172 0.39077 1.00000
O4 O 0.46311 0.58956 0.25620 1.00000
O5 O 0.63229 0.89589 0.98536 1.00000
O6 O 0.36771 0.10411 0.01464 1.00000
O7 O 0.10411 0.36771 0.48536 1.00000
O8 O 0.97172 0.26248 0.10923 1.00000
O9 O 0.70866 0.75048 0.57374 1.00000
O10 O 0.02176 0.26129 0.81653 1.00000
O11 O 0.97824 0.73871 0.18347 1.00000
O12 O 0.89589 0.63229 0.51464 1.00000
O13 O 0.73871 0.97824 0.31653 1.00000
O14 O 0.58956 0.46311 0.24380 1.00000
O15 O 0.24952 0.29134 0.07374 1.00000
O16 O 0.41044 0.53689 0.75620 1.00000
O17 O 0.75048 0.70866 0.92626 1.00000
O18 O 0.73752 0.02828 0.60923 1.00000
O19 O 0.26129 0.02176 0.68347 1.00000
O20 O 0.02828 0.73752 0.89077 1.00000
F1 F 0.03492 0.48534 0.86817 1.00000
F2 F 0.70121 0.34195 0.80189 1.00000
F3 F 0.29879 0.65805 0.19811 1.00000
F4 F 0.85353 0.35379 0.58406 1.00000
F5 F 0.64621 0.14647 0.08406 1.00000
F6 F 0.48534 0.03492 0.63183 1.00000
F7 F 0.65805 0.29879 0.30189 1.00000
F8 F 0.14647 0.64621 0.41594 1.00000
F9 F 0.96508 0.51466 0.13183 1.00000
F10 F 0.51466 0.96508 0.36817 1.00000
F11 F 0.34195 0.70121 0.69811 1.00000
F12 F 0.35379 0.85353 0.91594 1.00000
