Na2Y3Se4(IO4)3
Alexandria ALEXAlex-ID: agm010153804 · Space group: P2/c (#13)
Basic Information
Formula
Na2Y3Se4(IO4)3
Alex-ID
agm010153804
Elements
5
Sites
48
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
858.09
ų
Cell a
9.0488
Å
Cell b
5.6154
Å
Cell c
16.8882
Å
α angle
90.00
°
β angle
90.61
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Y3Se4(IO4)3
Na
4.00 · 8.3%
Y
6.00 · 12.5%
Se
8.00 · 16.7%
I
6.00 · 12.5%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1271
eV/atom
Corrected total energy
-302.3792
eV
Raw total energy
-285.5242
eV
Electronic Structure
Indirect band gap
2.0517
eV
Direct band gap
2.0778
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C3D4E12_0_spg13
Decomposition
Na2Y3Se4(IO4)3
Computed at
2025-03-12 05:33:32
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: agm010153804).
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 agm010153804
data_agm010153804
_cell_length_a 9.04880
_cell_length_b 5.61542
_cell_length_c 16.88825
_cell_angle_alpha 90.00000
_cell_angle_beta 90.60676
_cell_angle_gamma 90.00000
_cell_volume 858.09168
_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 0.66949 0.73981 0.41335 1.00000
Na2 Na 0.33051 0.73981 0.08665 1.00000
Na3 Na 0.33051 0.26019 0.58665 1.00000
Na4 Na 0.66949 0.26019 0.91335 1.00000
Y1 Y 0.00000 0.74142 0.25000 1.00000
Y2 Y 0.00000 0.25858 0.75000 1.00000
Y3 Y 0.99471 0.75496 0.58670 1.00000
Y4 Y 0.00529 0.75496 0.91330 1.00000
Y5 Y 0.00529 0.24504 0.41330 1.00000
Y6 Y 0.99471 0.24504 0.08670 1.00000
Se1 Se 0.75940 0.82050 0.77167 1.00000
Se2 Se 0.24060 0.82050 0.72833 1.00000
Se3 Se 0.24060 0.17950 0.22833 1.00000
Se4 Se 0.75940 0.17950 0.27167 1.00000
Se5 Se 0.76670 0.69026 0.05925 1.00000
Se6 Se 0.23330 0.69026 0.44075 1.00000
Se7 Se 0.23330 0.30974 0.94075 1.00000
Se8 Se 0.76670 0.30974 0.55925 1.00000
I1 I 0.50000 0.74259 0.25000 1.00000
I2 I 0.50000 0.25741 0.75000 1.00000
I3 I 0.50800 0.75536 0.58428 1.00000
I4 I 0.49200 0.75536 0.91572 1.00000
I5 I 0.49200 0.24464 0.41572 1.00000
I6 I 0.50800 0.24464 0.08428 1.00000
O1 O 0.86437 0.57709 0.80810 1.00000
O2 O 0.13563 0.57709 0.69190 1.00000
O3 O 0.13563 0.42291 0.19190 1.00000
O4 O 0.86437 0.42291 0.30810 1.00000
O5 O 0.86532 0.92473 0.69244 1.00000
O6 O 0.13468 0.92473 0.80756 1.00000
O7 O 0.13468 0.07527 0.30756 1.00000
O8 O 0.86532 0.07527 0.19244 1.00000
O9 O 0.84009 0.97654 0.34028 1.00000
O10 O 0.15991 0.97654 0.15972 1.00000
O11 O 0.15991 0.02346 0.65972 1.00000
O12 O 0.84009 0.02346 0.84028 1.00000
O13 O 0.87208 0.92857 0.02319 1.00000
O14 O 0.12792 0.92857 0.47681 1.00000
O15 O 0.12792 0.07143 0.97681 1.00000
O16 O 0.87208 0.07143 0.52319 1.00000
O17 O 0.88217 0.58935 0.13685 1.00000
O18 O 0.11783 0.58935 0.36315 1.00000
O19 O 0.11783 0.41065 0.86315 1.00000
O20 O 0.88217 0.41065 0.63685 1.00000
O21 O 0.84186 0.51466 0.49157 1.00000
O22 O 0.15814 0.51466 0.00843 1.00000
O23 O 0.15814 0.48534 0.50843 1.00000
O24 O 0.84186 0.48534 0.99157 1.00000
