Na4In2FeSi3IO12
Alexandria ALEXAlex-ID: agm010320122 · Space group: Cc (#9)
Basic Information
Formula
Na4In2FeSi3IO12
Alex-ID
agm010320122
Elements
6
Sites
46
Space group
Cc (#9)
Crystal system
monoclinic
Volume
839.57
ų
Cell a
9.4416
Å
Cell b
9.4416
Å
Cell c
9.4181
Å
α angle
89.90
°
β angle
90.10
°
γ angle
90.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4In2FeSi3IO12
Na
8.00 · 17.4%
In
4.00 · 8.7%
Fe
2.00 · 4.3%
Si
6.00 · 13.0%
I
2.00 · 4.3%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0281
eV/atom
Formation energy
-2.4375
eV/atom
Corrected total energy
-305.3182
eV
Raw total energy
-282.9972
eV
Electronic Structure
Indirect band gap
2.9535
eV
Direct band gap
2.9535
eV
DOS at Fermi level
0.0000
Total magnetisation
10.4517
μB
Additional Information
Prototype ID
ABC2D3E4F12_0_spg9
Decomposition
NaInSiO4 Na4Fe3Si3IO12 NaI
Computed at
2024-12-31 17:00:13
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: agm010320122).
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 agm010320122
data_agm010320122
_cell_length_a 9.44162
_cell_length_b 9.44162
_cell_length_c 9.41809
_cell_angle_alpha 89.89751
_cell_angle_beta 90.10249
_cell_angle_gamma 90.01364
_cell_volume 839.56559
_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 0.19365 0.67616 0.68764 1.00000
Na2 Na 0.80070 0.68692 0.32179 1.00000
Na3 Na 0.80825 0.30506 0.68892 1.00000
Na4 Na 0.18268 0.31683 0.30150 1.00000
Na5 Na 0.32384 0.80635 0.18764 1.00000
Na6 Na 0.31308 0.19930 0.82179 1.00000
Na7 Na 0.69494 0.19175 0.18892 1.00000
Na8 Na 0.68317 0.81732 0.80150 1.00000
In1 In 0.99994 0.99232 0.75072 1.00000
In2 In 0.75113 0.50429 0.00277 1.00000
In3 In 0.00768 0.00006 0.25072 1.00000
In4 In 0.49571 0.24887 0.50277 1.00000
Fe1 Fe 0.49651 0.74999 0.49497 1.00000
Fe2 Fe 0.25001 0.50349 0.99497 1.00000
Si1 Si 0.00461 0.74588 0.00463 1.00000
Si2 Si 0.25412 0.99539 0.50463 1.00000
Si3 Si 0.49935 0.50758 0.74894 1.00000
Si4 Si 0.74565 0.99541 0.49634 1.00000
Si5 Si 0.49242 0.50065 0.24894 1.00000
Si6 Si 0.00459 0.25435 0.99634 1.00000
I1 I 0.99495 0.49384 0.50117 1.00000
I2 I 0.50616 0.00505 0.00117 1.00000
O1 O 0.12927 0.64922 0.92917 1.00000
O2 O 0.15456 0.91207 0.62158 1.00000
O3 O 0.43428 0.63213 0.64459 1.00000
O4 O 0.88271 0.65440 0.09019 1.00000
O5 O 0.84538 0.92325 0.37294 1.00000
O6 O 0.55594 0.63543 0.34103 1.00000
O7 O 0.87450 0.34399 0.92170 1.00000
O8 O 0.83182 0.06542 0.63165 1.00000
O9 O 0.57320 0.37383 0.66466 1.00000
O10 O 0.13596 0.35160 0.05894 1.00000
O11 O 0.16613 0.07897 0.37819 1.00000
O12 O 0.41611 0.37688 0.34549 1.00000
O13 O 0.35078 0.87073 0.42917 1.00000
O14 O 0.08793 0.84544 0.12158 1.00000
O15 O 0.36787 0.56572 0.14459 1.00000
O16 O 0.34560 0.11729 0.59019 1.00000
O17 O 0.07675 0.15462 0.87294 1.00000
O18 O 0.36457 0.44406 0.84103 1.00000
O19 O 0.65601 0.12550 0.42170 1.00000
O20 O 0.93458 0.16818 0.13165 1.00000
O21 O 0.62617 0.42680 0.16466 1.00000
O22 O 0.64840 0.86404 0.55894 1.00000
O23 O 0.92103 0.83387 0.87819 1.00000
O24 O 0.62312 0.58389 0.84549 1.00000
