NaY9Si6(SeO12)2
Alexandria ALEXAlex-ID: agm010948869 · Space group: Pc (#7)
Basic Information
Formula
NaY9Si6(SeO12)2
Alex-ID
agm010948869
Elements
5
Sites
84
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,128.55
ų
Cell a
9.9737
Å
Cell b
6.5476
Å
Cell c
19.9560
Å
α angle
90.00
°
β angle
120.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaY9Si6(SeO12)2
Na
2.00 · 2.4%
Y
18.00 · 21.4%
Si
12.00 · 14.3%
Se
4.00 · 4.8%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0297
eV/atom
Formation energy
-3.5011
eV/atom
Corrected total energy
-730.1021
eV
Raw total energy
-696.3921
eV
Electronic Structure
Indirect band gap
1.8913
eV
Direct band gap
1.8913
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C6D9E24_0_spg7
Decomposition
Y2Si2O7 NaYSe2 Y2SiO5
Computed at
2025-03-12 07:51:31
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: agm010948869).
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 agm010948869
data_agm010948869
_cell_length_a 9.97372
_cell_length_b 6.54755
_cell_length_c 19.95599
_cell_angle_alpha 90.00000
_cell_angle_beta 120.00474
_cell_angle_gamma 90.00000
_cell_volume 1128.54616
_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 0.66747 0.75610 0.66641 1.00000
Na2 Na 0.66747 0.24390 0.16641 1.00000
Y1 Y 0.02981 0.99466 0.88211 1.00000
Y2 Y 0.32996 0.74275 0.83340 1.00000
Y3 Y 0.33627 0.25428 0.83327 1.00000
Y4 Y 0.23583 0.99761 0.63300 1.00000
Y5 Y 0.02981 0.00534 0.38211 1.00000
Y6 Y 0.26881 0.50219 0.51891 1.00000
Y7 Y 0.73439 0.00235 0.98502 1.00000
Y8 Y 0.76901 0.50127 0.86559 1.00000
Y9 Y 0.66590 0.23588 0.66690 1.00000
Y10 Y 0.33627 0.74572 0.33327 1.00000
Y11 Y 0.32996 0.25725 0.33340 1.00000
Y12 Y 0.23583 0.00239 0.13300 1.00000
Y13 Y 0.26881 0.49781 0.01891 1.00000
Y14 Y 0.73439 0.99765 0.48502 1.00000
Y15 Y 0.96191 0.50276 0.61549 1.00000
Y16 Y 0.76901 0.49873 0.36559 1.00000
Y17 Y 0.66590 0.76412 0.16690 1.00000
Y18 Y 0.96191 0.49724 0.11549 1.00000
Si1 Si 0.03025 0.00609 0.70731 1.00000
Si2 Si 0.38441 0.99537 0.98483 1.00000
Si3 Si 0.41998 0.49770 0.69559 1.00000
Si4 Si 0.58547 0.00312 0.80792 1.00000
Si5 Si 0.03025 0.99391 0.20731 1.00000
Si6 Si 0.38441 0.00463 0.48483 1.00000
Si7 Si 0.60890 0.49754 0.51440 1.00000
Si8 Si 0.97089 0.49491 0.78998 1.00000
Si9 Si 0.41998 0.50230 0.19559 1.00000
Si10 Si 0.58547 0.99688 0.30792 1.00000
Si11 Si 0.60890 0.50246 0.01440 1.00000
Si12 Si 0.97089 0.50509 0.28998 1.00000
Se1 Se 0.99660 0.75445 0.49639 1.00000
Se2 Se 0.00387 0.74899 0.00367 1.00000
Se3 Se 0.99660 0.24555 0.99639 1.00000
Se4 Se 0.00387 0.25101 0.50367 1.00000
O1 O 0.26382 0.79731 0.95071 1.00000
O2 O 0.26836 0.19751 0.95445 1.00000
O3 O 0.15517 0.49531 0.81700 1.00000
O4 O 0.14219 0.00005 0.80427 1.00000
O5 O 0.10037 0.20325 0.68210 1.00000
O6 O 0.08954 0.80327 0.67889 1.00000
O7 O 0.46612 0.99721 0.92871 1.00000
O8 O 0.36613 0.50091 0.76075 1.00000
O9 O 0.47855 0.50222 0.92231 1.00000
O10 O 0.39159 0.99408 0.76710 1.00000
O11 O 0.35990 0.29663 0.63723 1.00000
O12 O 0.34519 0.69033 0.63465 1.00000
O13 O 0.64659 0.80415 0.86749 1.00000
O14 O 0.63254 0.20377 0.86665 1.00000
O15 O 0.26836 0.80249 0.45445 1.00000
O16 O 0.26382 0.20269 0.45071 1.00000
O17 O 0.15517 0.50469 0.31700 1.00000
O18 O 0.14219 0.99995 0.30427 1.00000
O19 O 0.60984 0.49118 0.73727 1.00000
O20 O 0.50693 0.01264 0.57517 1.00000
O21 O 0.64332 0.01196 0.74655 1.00000
O22 O 0.08954 0.19673 0.17889 1.00000
O23 O 0.10037 0.79675 0.18210 1.00000
O24 O 0.52551 0.48834 0.56758 1.00000
O25 O 0.46612 0.00279 0.42871 1.00000
O26 O 0.92395 0.68928 0.82678 1.00000
O27 O 0.91413 0.29559 0.82065 1.00000
O28 O 0.36613 0.49909 0.26075 1.00000
O29 O 0.47855 0.49778 0.42231 1.00000
O30 O 0.39159 0.00592 0.26710 1.00000
O31 O 0.86452 0.48883 0.69510 1.00000
O32 O 0.84942 0.01423 0.67802 1.00000
O33 O 0.72801 0.29908 0.54202 1.00000
O34 O 0.72863 0.69278 0.53850 1.00000
O35 O 0.34519 0.30967 0.13465 1.00000
O36 O 0.35990 0.70337 0.13723 1.00000
O37 O 0.64659 0.19585 0.36749 1.00000
O38 O 0.63254 0.79623 0.36665 1.00000
O39 O 0.60984 0.50882 0.23727 1.00000
O40 O 0.50693 0.98736 0.07517 1.00000
O41 O 0.64332 0.98804 0.24655 1.00000
O42 O 0.52551 0.51166 0.06758 1.00000
O43 O 0.91413 0.70441 0.32065 1.00000
O44 O 0.92395 0.31072 0.32678 1.00000
O45 O 0.86452 0.51117 0.19510 1.00000
O46 O 0.84942 0.98577 0.17802 1.00000
O47 O 0.72801 0.70092 0.04202 1.00000
O48 O 0.72863 0.30722 0.03850 1.00000
