Na4InFe2Ge3ClO12
Alexandria ALEXAlex-ID: agm010319086 · Space group: Cc (#9)
Basic Information
Formula
Na4InFe2Ge3ClO12
Alex-ID
agm010319086
Elements
6
Sites
46
Space group
Cc (#9)
Crystal system
monoclinic
Volume
831.52
ų
Cell a
9.3947
Å
Cell b
9.3947
Å
Cell c
9.4212
Å
α angle
89.92
°
β angle
89.92
°
γ angle
89.96
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4InFe2Ge3ClO12
Na
8.00 · 17.4%
In
2.00 · 4.3%
Fe
4.00 · 8.7%
Ge
6.00 · 13.0%
Cl
2.00 · 4.3%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0174
eV/atom
Formation energy
-2.0673
eV/atom
Corrected total energy
-294.2464
eV
Raw total energy
-266.4595
eV
Electronic Structure
Indirect band gap
3.0273
eV
Direct band gap
3.0291
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9481
μB
Additional Information
Prototype ID
ABC2D3E4F12_0_spg9
Decomposition
NaInGeO4 Na4Fe3Ge3ClO12 NaCl
Computed at
2024-07-23 11:08:05.614613
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: agm010319086).
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 agm010319086
data_agm010319086
_cell_length_a 9.39470
_cell_length_b 9.39470
_cell_length_c 9.42120
_cell_angle_alpha 89.92174
_cell_angle_beta 89.92174
_cell_angle_gamma 89.96333
_cell_volume 831.51659
_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 0.83562 0.67805 0.66762 1.00000
Na2 Na 0.15679 0.67003 0.32255 1.00000
Na3 Na 0.16779 0.33656 0.66897 1.00000
Na4 Na 0.82644 0.32861 0.34036 1.00000
Na5 Na 0.67805 0.83562 0.16762 1.00000
Na6 Na 0.67003 0.15679 0.82255 1.00000
Na7 Na 0.33656 0.16779 0.16897 1.00000
Na8 Na 0.32861 0.82644 0.84036 1.00000
In1 In 0.49736 0.74967 0.50265 1.00000
In2 In 0.74967 0.49736 0.00265 1.00000
Fe1 Fe 0.99937 0.00680 0.75063 1.00000
Fe2 Fe 0.24942 0.49782 0.99580 1.00000
Fe3 Fe 0.00680 0.99937 0.25063 1.00000
Fe4 Fe 0.49782 0.24942 0.49580 1.00000
Ge1 Ge 0.00398 0.75530 0.99652 1.00000
Ge2 Ge 0.75530 0.00398 0.49652 1.00000
Ge3 Ge 0.49987 0.49075 0.74926 1.00000
Ge4 Ge 0.24579 0.00438 0.50446 1.00000
Ge5 Ge 0.49075 0.49987 0.24926 1.00000
Ge6 Ge 0.00438 0.24579 0.00446 1.00000
Cl1 Cl 0.99601 0.50338 0.50033 1.00000
Cl2 Cl 0.50338 0.99601 0.00033 1.00000
O1 O 0.86821 0.65768 0.91038 1.00000
O2 O 0.85141 0.92619 0.63915 1.00000
O3 O 0.59359 0.62550 0.65625 1.00000
O4 O 0.14002 0.64883 0.07317 1.00000
O5 O 0.14765 0.91683 0.36915 1.00000
O6 O 0.39684 0.62534 0.35338 1.00000
O7 O 0.13377 0.35281 0.91751 1.00000
O8 O 0.13758 0.09223 0.63143 1.00000
O9 O 0.41498 0.36343 0.63928 1.00000
O10 O 0.87605 0.34620 0.09909 1.00000
O11 O 0.86257 0.08379 0.36364 1.00000
O12 O 0.57589 0.36287 0.34842 1.00000
O13 O 0.65768 0.86821 0.41038 1.00000
O14 O 0.92619 0.85141 0.13915 1.00000
O15 O 0.62550 0.59359 0.15625 1.00000
O16 O 0.64883 0.14002 0.57317 1.00000
O17 O 0.91683 0.14765 0.86915 1.00000
O18 O 0.62534 0.39684 0.85338 1.00000
O19 O 0.35281 0.13377 0.41751 1.00000
O20 O 0.09223 0.13758 0.13143 1.00000
O21 O 0.36343 0.41498 0.13928 1.00000
O22 O 0.34620 0.87605 0.59909 1.00000
O23 O 0.08379 0.86257 0.86364 1.00000
O24 O 0.36287 0.57589 0.84842 1.00000
