Rb6Mn2In2Ge9O26
Alexandria ALEXAlex-ID: agm010147159 · Space group: Aea2 (#41)
Basic Information
Formula
Rb6Mn2In2Ge9O26
Alex-ID
agm010147159
Elements
5
Sites
90
Space group
Aea2 (#41)
Crystal system
orthorhombic
Volume
1,588.16
ų
Cell a
8.5393
Å
Cell b
8.5393
Å
Cell c
21.9505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb6Mn2In2Ge9O26
Rb
12.00 · 13.3%
Mn
4.00 · 4.4%
In
4.00 · 4.4%
Ge
18.00 · 20.0%
O
52.00 · 57.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1452
eV/atom
Corrected total energy
-593.3742
eV
Raw total energy
-550.1317
eV
Electronic Structure
Indirect band gap
1.7194
eV
Direct band gap
1.7194
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
A2B2C6D9E26_0_spg41
Decomposition
Rb6Mn2In2Ge9O26
Computed at
2024-10-25 15:32:06.530830
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: agm010147159).
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 agm010147159
data_agm010147159
_cell_length_a 8.53927
_cell_length_b 8.53927
_cell_length_c 21.95047
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.15184
_cell_volume 1588.15691
_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
Rb1 Rb 0.98463 0.98463 0.50000 1.00000
Rb2 Rb 0.09451 0.80976 0.13829 1.00000
Rb3 Rb 0.21119 0.30628 0.83432 1.00000
Rb4 Rb 0.48463 0.48463 0.00000 1.00000
Rb5 Rb 0.59451 0.30976 0.36171 1.00000
Rb6 Rb 0.71119 0.80628 0.66568 1.00000
Rb7 Rb 0.30976 0.59451 0.63829 1.00000
Rb8 Rb 0.80976 0.09451 0.86171 1.00000
Rb9 Rb 0.30628 0.21119 0.16568 1.00000
Rb10 Rb 0.31755 0.31755 0.50000 1.00000
Rb11 Rb 0.80628 0.71119 0.33432 1.00000
Rb12 Rb 0.81755 0.81755 0.00000 1.00000
Mn1 Mn 0.85629 0.08790 0.23235 1.00000
Mn2 Mn 0.58790 0.35629 0.73235 1.00000
Mn3 Mn 0.35629 0.58790 0.26765 1.00000
Mn4 Mn 0.08790 0.85629 0.76765 1.00000
In1 In 0.30854 0.71458 0.41289 1.00000
In2 In 0.21458 0.80854 0.91289 1.00000
In3 In 0.80854 0.21458 0.08711 1.00000
In4 In 0.71458 0.30854 0.58711 1.00000
Ge1 Ge 0.50249 0.65430 0.82557 1.00000
Ge2 Ge 0.65430 0.50249 0.17443 1.00000
Ge3 Ge 0.56900 0.85829 0.14689 1.00000
Ge4 Ge 0.47130 0.00645 0.01997 1.00000
Ge5 Ge 0.00645 0.47130 0.98003 1.00000
Ge6 Ge 0.35829 0.06900 0.64689 1.00000
Ge7 Ge 0.85829 0.56900 0.85311 1.00000
Ge8 Ge 0.97130 0.50645 0.48003 1.00000
Ge9 Ge 0.49659 0.93692 0.28943 1.00000
Ge10 Ge 0.93692 0.49659 0.71057 1.00000
Ge11 Ge 0.06900 0.35829 0.35311 1.00000
Ge12 Ge 0.13707 0.13707 0.00000 1.00000
Ge13 Ge 0.50645 0.97130 0.51997 1.00000
Ge14 Ge 0.63707 0.63707 0.50000 1.00000
Ge15 Ge 0.43692 0.99659 0.78943 1.00000
Ge16 Ge 0.15430 0.00249 0.32557 1.00000
Ge17 Ge 0.99659 0.43692 0.21057 1.00000
Ge18 Ge 0.00249 0.15430 0.67443 1.00000
O1 O 0.04966 0.98463 0.25720 1.00000
O2 O 0.53125 0.18601 0.79721 1.00000
O3 O 0.10374 0.16315 0.37411 1.00000
O4 O 0.83230 0.12375 0.62990 1.00000
O5 O 0.85044 0.44899 0.78560 1.00000
O6 O 0.76169 0.45480 0.66882 1.00000
O7 O 0.43284 0.86910 0.96197 1.00000
O8 O 0.85828 0.57315 0.19517 1.00000
O9 O 0.86910 0.43284 0.03803 1.00000
O10 O 0.42800 0.91083 0.09358 1.00000
O11 O 0.16688 0.59450 0.48347 1.00000
O12 O 0.36910 0.93284 0.46197 1.00000
O13 O 0.41083 0.92800 0.59358 1.00000
O14 O 0.44899 0.85044 0.21440 1.00000
O15 O 0.65438 0.84020 0.52520 1.00000
O16 O 0.66315 0.60374 0.87411 1.00000
O17 O 0.35044 0.94899 0.71440 1.00000
O18 O 0.09450 0.66688 0.98347 1.00000
O19 O 0.07315 0.35828 0.69517 1.00000
O20 O 0.74280 0.98892 0.15090 1.00000
O21 O 0.24280 0.48892 0.34910 1.00000
O22 O 0.50927 0.59037 0.43882 1.00000
O23 O 0.91083 0.42800 0.90642 1.00000
O24 O 0.48892 0.24280 0.65090 1.00000
O25 O 0.98892 0.74280 0.84910 1.00000
O26 O 0.92800 0.41083 0.40642 1.00000
O27 O 0.57315 0.85828 0.80483 1.00000
O28 O 0.18601 0.53125 0.20279 1.00000
O29 O 0.59450 0.16688 0.51653 1.00000
O30 O 0.60374 0.66315 0.12589 1.00000
O31 O 0.15438 0.34020 0.97480 1.00000
O32 O 0.95480 0.26169 0.16882 1.00000
O33 O 0.26169 0.95480 0.83118 1.00000
O34 O 0.45480 0.76169 0.33118 1.00000
O35 O 0.94899 0.35044 0.28560 1.00000
O36 O 0.03125 0.68601 0.70279 1.00000
O37 O 0.48463 0.54966 0.75720 1.00000
O38 O 0.16315 0.10374 0.62589 1.00000
O39 O 0.98463 0.04966 0.74280 1.00000
O40 O 0.33230 0.62375 0.87010 1.00000
O41 O 0.12375 0.83230 0.37010 1.00000
O42 O 0.54966 0.48463 0.24280 1.00000
O43 O 0.34020 0.15438 0.02520 1.00000
O44 O 0.84020 0.65438 0.47480 1.00000
O45 O 0.35828 0.07315 0.30483 1.00000
O46 O 0.66688 0.09450 0.01653 1.00000
O47 O 0.93284 0.36910 0.53803 1.00000
O48 O 0.00927 0.09037 0.06118 1.00000
O49 O 0.62375 0.33230 0.12990 1.00000
O50 O 0.59037 0.50927 0.56118 1.00000
O51 O 0.68601 0.03125 0.29721 1.00000
O52 O 0.09037 0.00927 0.93882 1.00000
