Na4In3Ge3CNO13
Alexandria ALEXAlex-ID: agm010318500 · Space group: Ccc2 (#37)
Basic Information
Formula
Na4In3Ge3CNO13
Alex-ID
agm010318500
Elements
6
Sites
50
Space group
Ccc2 (#37)
Crystal system
orthorhombic
Volume
899.19
ų
Cell a
9.4293
Å
Cell b
10.1098
Å
Cell c
9.4325
Å
α angle
90.00
°
β angle
90.14
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4In3Ge3CNO13
Na
8.00 · 16.0%
In
6.00 · 12.0%
Ge
6.00 · 12.0%
C
2.00 · 4.0%
N
2.00 · 4.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0598
eV/atom
Formation energy
-1.9107
eV/atom
Corrected total energy
-313.6755
eV
Raw total energy
-295.4159
eV
Electronic Structure
Indirect band gap
2.6052
eV
Direct band gap
2.6052
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3712
μB
Additional Information
Prototype ID
ABC3D3E4F13_0_spg37
Decomposition
NaInGeO4 NaCNO
Computed at
2025-03-25 07:00:59
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: agm010318500).
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 agm010318500
data_agm010318500
_cell_length_a 9.42933
_cell_length_b 10.10977
_cell_length_c 9.43253
_cell_angle_alpha 90.00000
_cell_angle_beta 90.13549
_cell_angle_gamma 90.00000
_cell_volume 899.18598
_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 0.82563 0.80690 0.82479 1.00000
Na2 Na 0.17437 0.80690 0.17521 1.00000
Na3 Na 0.33024 0.69184 0.66912 1.00000
Na4 Na 0.66976 0.69184 0.33088 1.00000
Na5 Na 0.67516 0.30678 0.67463 1.00000
Na6 Na 0.32484 0.30678 0.32537 1.00000
Na7 Na 0.16923 0.19197 0.83009 1.00000
Na8 Na 0.83077 0.19197 0.16991 1.00000
In1 In 0.75529 0.00139 0.49909 1.00000
In2 In 0.50000 0.75177 0.00000 1.00000
In3 In 0.99921 0.50139 0.25531 1.00000
In4 In 0.00079 0.50139 0.74469 1.00000
In5 In 0.50000 0.25173 0.00000 1.00000
In6 In 0.24471 0.00139 0.50091 1.00000
Ge1 Ge 0.50016 0.00153 0.75686 1.00000
Ge2 Ge 0.00000 0.75157 0.50000 1.00000
Ge3 Ge 0.25683 0.50158 0.00001 1.00000
Ge4 Ge 0.74317 0.50158 0.99999 1.00000
Ge5 Ge 0.00000 0.25164 0.50000 1.00000
Ge6 Ge 0.49984 0.00153 0.24314 1.00000
C1 C 0.00000 0.99201 0.00000 1.00000
C2 C 0.50000 0.49140 0.50000 1.00000
N1 N 0.50000 0.60996 0.50000 1.00000
N2 N 0.00000 0.11057 0.00000 1.00000
O1 O 0.36747 0.91738 0.65853 1.00000
O2 O 0.63253 0.91738 0.34147 1.00000
O3 O 0.59258 0.87773 0.85455 1.00000
O4 O 0.40742 0.87773 0.14545 1.00000
O5 O 0.00000 0.87044 0.00000 1.00000
O6 O 0.87227 0.84976 0.58958 1.00000
O7 O 0.12773 0.84976 0.41042 1.00000
O8 O 0.08967 0.65408 0.62858 1.00000
O9 O 0.91033 0.65408 0.37142 1.00000
O10 O 0.35272 0.62680 0.90851 1.00000
O11 O 0.64728 0.62680 0.09149 1.00000
O12 O 0.84308 0.58454 0.86782 1.00000
O13 O 0.15692 0.58454 0.13218 1.00000
O14 O 0.15856 0.41743 0.86730 1.00000
O15 O 0.84144 0.41743 0.13270 1.00000
O16 O 0.64555 0.37772 0.90755 1.00000
O17 O 0.35445 0.37772 0.09245 1.00000
O18 O 0.50000 0.36983 0.50000 1.00000
O19 O 0.91030 0.34983 0.62764 1.00000
O20 O 0.08970 0.34983 0.37236 1.00000
O21 O 0.87148 0.15409 0.41029 1.00000
O22 O 0.12852 0.15409 0.58971 1.00000
O23 O 0.40860 0.12682 0.85262 1.00000
O24 O 0.59140 0.12682 0.14738 1.00000
O25 O 0.63240 0.08446 0.65702 1.00000
O26 O 0.36760 0.08446 0.34298 1.00000
