In2Se2O7
Alexandria ALEXAlex-ID: agm005259741 · Space group: Pccn (#56)
Basic Information
Formula
In2Se2O7
Alex-ID
agm005259741
Elements
3
Sites
88
Space group
Pccn (#56)
Crystal system
orthorhombic
Volume
1,288.15
ų
Cell a
6.9958
Å
Cell b
13.0764
Å
Cell c
14.0813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
In2Se2O7
In
16.00 · 18.2%
Se
16.00 · 18.2%
O
56.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5850
eV/atom
Corrected total energy
-517.3066
eV
Raw total energy
-477.9783
eV
Electronic Structure
Indirect band gap
2.8812
eV
Direct band gap
2.9156
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
A2B2C7_101_spg56
Decomposition
In2Se2O7
Computed at
2023-04-17 08:19:22.492051
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: agm005259741).
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 agm005259741
data_agm005259741
_cell_length_a 6.99578
_cell_length_b 13.07645
_cell_length_c 14.08125
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1288.15279
_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
In1 In 0.45337 0.98523 0.37255 1.00000
In2 In 0.04663 0.98523 0.12745 1.00000
In3 In 0.54663 0.51477 0.87255 1.00000
In4 In 0.95337 0.51477 0.62745 1.00000
In5 In 0.54663 0.01477 0.62745 1.00000
In6 In 0.95337 0.01477 0.87255 1.00000
In7 In 0.45337 0.48523 0.12745 1.00000
In8 In 0.04663 0.48523 0.37255 1.00000
In9 In 0.25000 0.24741 0.25000 1.00000
In10 In 0.75000 0.25259 0.75000 1.00000
In11 In 0.75000 0.75259 0.75000 1.00000
In12 In 0.25000 0.74741 0.25000 1.00000
In13 In 0.75000 0.83347 0.25000 1.00000
In14 In 0.25000 0.66653 0.75000 1.00000
In15 In 0.25000 0.16653 0.75000 1.00000
In16 In 0.75000 0.33347 0.25000 1.00000
Se1 Se 0.96978 0.05628 0.36909 1.00000
Se2 Se 0.53022 0.05628 0.13091 1.00000
Se3 Se 0.03022 0.44372 0.86909 1.00000
Se4 Se 0.46978 0.44372 0.63091 1.00000
Se5 Se 0.03022 0.94372 0.63091 1.00000
Se6 Se 0.46978 0.94372 0.86909 1.00000
Se7 Se 0.96978 0.55628 0.13091 1.00000
Se8 Se 0.53022 0.55628 0.36909 1.00000
Se9 Se 0.51184 0.22805 0.45839 1.00000
Se10 Se 0.98816 0.22805 0.04161 1.00000
Se11 Se 0.48816 0.27195 0.95839 1.00000
Se12 Se 0.01184 0.27195 0.54161 1.00000
Se13 Se 0.48816 0.77195 0.54161 1.00000
Se14 Se 0.01184 0.77195 0.95839 1.00000
Se15 Se 0.51184 0.72805 0.04161 1.00000
Se16 Se 0.98816 0.72805 0.45839 1.00000
O1 O 0.04071 0.09386 0.25346 1.00000
O2 O 0.45929 0.09386 0.24654 1.00000
O3 O 0.95929 0.40614 0.75346 1.00000
O4 O 0.54071 0.40614 0.74654 1.00000
O5 O 0.95929 0.90614 0.74654 1.00000
O6 O 0.54071 0.90614 0.75346 1.00000
O7 O 0.04071 0.59386 0.24654 1.00000
O8 O 0.45929 0.59386 0.25346 1.00000
O9 O 0.14795 0.97169 0.39963 1.00000
O10 O 0.35205 0.97169 0.10037 1.00000
O11 O 0.85205 0.52831 0.89963 1.00000
O12 O 0.64795 0.52831 0.60037 1.00000
O13 O 0.85205 0.02831 0.60037 1.00000
O14 O 0.64795 0.02831 0.89963 1.00000
O15 O 0.14795 0.47169 0.10037 1.00000
O16 O 0.35205 0.47169 0.39963 1.00000
O17 O 0.78167 0.97103 0.35192 1.00000
O18 O 0.71833 0.97103 0.14808 1.00000
O19 O 0.21833 0.52897 0.85192 1.00000
O20 O 0.28167 0.52897 0.64808 1.00000
O21 O 0.21833 0.02897 0.64808 1.00000
O22 O 0.28167 0.02897 0.85192 1.00000
O23 O 0.78167 0.47103 0.14808 1.00000
O24 O 0.71833 0.47103 0.35192 1.00000
O25 O 0.52593 0.09599 0.48427 1.00000
O26 O 0.97407 0.09599 0.01573 1.00000
O27 O 0.47407 0.40401 0.98427 1.00000
O28 O 0.02593 0.40401 0.51573 1.00000
O29 O 0.47407 0.90401 0.51573 1.00000
O30 O 0.02593 0.90401 0.98427 1.00000
O31 O 0.52593 0.59599 0.01573 1.00000
O32 O 0.97407 0.59599 0.48427 1.00000
O33 O 0.29813 0.22169 0.39689 1.00000
O34 O 0.20187 0.22169 0.10311 1.00000
O35 O 0.70187 0.27831 0.89689 1.00000
O36 O 0.79813 0.27831 0.60311 1.00000
O37 O 0.70187 0.77831 0.60311 1.00000
O38 O 0.79813 0.77831 0.89689 1.00000
O39 O 0.29813 0.72169 0.10311 1.00000
O40 O 0.20187 0.72169 0.39689 1.00000
O41 O 0.68710 0.23471 0.37406 1.00000
O42 O 0.81290 0.23471 0.12594 1.00000
O43 O 0.31290 0.26529 0.87406 1.00000
O44 O 0.18710 0.26529 0.62594 1.00000
O45 O 0.31290 0.76529 0.62594 1.00000
O46 O 0.18710 0.76529 0.87406 1.00000
O47 O 0.68710 0.73471 0.12594 1.00000
O48 O 0.81290 0.73471 0.37406 1.00000
O49 O 0.46939 0.84887 0.29338 1.00000
O50 O 0.03061 0.84887 0.20662 1.00000
O51 O 0.53061 0.65113 0.79338 1.00000
O52 O 0.96939 0.65113 0.70662 1.00000
O53 O 0.53061 0.15113 0.70662 1.00000
O54 O 0.96939 0.15113 0.79338 1.00000
O55 O 0.46939 0.34887 0.20662 1.00000
O56 O 0.03061 0.34887 0.29338 1.00000
