Cs6Na3Zr2Al2Ge8Cl3O26
Alexandria ALEXAlex-ID: agm010216876 · Space group: C2/m (#12)
Basic Information
Formula
Cs6Na3Zr2Al2Ge8Cl3O26
Alex-ID
agm010216876
Elements
7
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
926.20
ų
Cell a
10.3431
Å
Cell b
10.3431
Å
Cell c
9.8701
Å
α angle
81.75
°
β angle
81.75
°
γ angle
114.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs6Na3Zr2Al2Ge8Cl3O26
Cs
6.00 · 12.0%
Na
3.00 · 6.0%
Zr
2.00 · 4.0%
Al
2.00 · 4.0%
Ge
8.00 · 16.0%
Cl
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0228
eV/atom
Formation energy
-2.5168
eV/atom
Corrected total energy
-329.1376
eV
Raw total energy
-310.8781
eV
Electronic Structure
Indirect band gap
3.5752
eV
Direct band gap
3.5752
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.4086
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
Cs2Zr(GeO3)3 Na4Al3Ge3ClO12 NaCl CsCl
Computed at
2024-11-12 23:29:08.350550
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: agm010216876).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010216876
data_agm010216876
_cell_length_a 10.34311
_cell_length_b 10.34311
_cell_length_c 9.87011
_cell_angle_alpha 81.75032
_cell_angle_beta 81.75032
_cell_angle_gamma 114.52624
_cell_volume 926.19833
_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
Cs1 Cs 0.93149 0.65508 0.10629 1.00000
Cs2 Cs 0.65508 0.93149 0.10629 1.00000
Cs3 Cs 0.06851 0.34492 0.89371 1.00000
Cs4 Cs 0.34492 0.06851 0.89371 1.00000
Cs5 Cs 0.89501 0.89501 0.36901 1.00000
Cs6 Cs 0.10499 0.10499 0.63099 1.00000
Na1 Na 0.38511 0.61489 0.50000 1.00000
Na2 Na 0.61489 0.38511 0.50000 1.00000
Na3 Na 0.50000 0.50000 0.00000 1.00000
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Zr2 Zr 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.32164 0.67836 0.00000 1.00000
Al2 Al 0.67836 0.32164 0.00000 1.00000
Ge1 Ge 0.37611 0.17830 0.25613 1.00000
Ge2 Ge 0.17830 0.37611 0.25613 1.00000
Ge3 Ge 0.62389 0.82170 0.74387 1.00000
Ge4 Ge 0.82170 0.62389 0.74387 1.00000
Ge5 Ge 0.26803 0.83184 0.27461 1.00000
Ge6 Ge 0.83184 0.26803 0.27461 1.00000
Ge7 Ge 0.73197 0.16816 0.72539 1.00000
Ge8 Ge 0.16816 0.73197 0.72539 1.00000
Cl1 Cl 0.40115 0.40115 0.70401 1.00000
Cl2 Cl 0.59885 0.59885 0.29599 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
O1 O 0.08852 0.70570 0.35659 1.00000
O2 O 0.70570 0.08852 0.35659 1.00000
O3 O 0.91148 0.29430 0.64341 1.00000
O4 O 0.29430 0.91148 0.64341 1.00000
O5 O 0.25640 0.00257 0.23368 1.00000
O6 O 0.00257 0.25640 0.23368 1.00000
O7 O 0.74360 0.99743 0.76632 1.00000
O8 O 0.99743 0.74360 0.76632 1.00000
O9 O 0.32319 0.79875 0.10969 1.00000
O10 O 0.79875 0.32319 0.10969 1.00000
O11 O 0.67681 0.20125 0.89031 1.00000
O12 O 0.20125 0.67681 0.89031 1.00000
O13 O 0.49782 0.27482 0.09239 1.00000
O14 O 0.27482 0.49782 0.09239 1.00000
O15 O 0.50218 0.72518 0.90761 1.00000
O16 O 0.72518 0.50218 0.90761 1.00000
O17 O 0.40423 0.85608 0.37018 1.00000
O18 O 0.85608 0.40423 0.37018 1.00000
O19 O 0.59577 0.14392 0.62982 1.00000
O20 O 0.14392 0.59577 0.62982 1.00000
O21 O 0.25243 0.25243 0.30132 1.00000
O22 O 0.74757 0.74757 0.69868 1.00000
O23 O 0.45750 0.16793 0.39743 1.00000
O24 O 0.16793 0.45750 0.39743 1.00000
O25 O 0.54250 0.83207 0.60257 1.00000
O26 O 0.83207 0.54250 0.60257 1.00000
