Rb6Ge2Se7
Alexandria ALEXAlex-ID: agm007983993 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Rb6Ge2Se7
Alex-ID
agm007983993
Elements
3
Sites
60
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
2,219.88
ų
Cell a
10.3247
Å
Cell b
14.0368
Å
Cell c
15.3174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb6Ge2Se7
Rb
24.00 · 40.0%
Ge
8.00 · 13.3%
Se
28.00 · 46.7%
Energy & Stability
Energy above hull
0.0039
eV/atom
Formation energy
-0.9560
eV/atom
Corrected total energy
-215.2559
eV
Raw total energy
-215.2559
eV
Electronic Structure
Indirect band gap
1.6341
eV
Direct band gap
1.6341
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C7_26_spg19
Decomposition
Rb2GeSe3 Rb4GeSe4
Computed at
2024-11-02 06:42:50.260649
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: agm007983993).
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 agm007983993
data_agm007983993
_cell_length_a 10.32469
_cell_length_b 14.03679
_cell_length_c 15.31737
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2219.87759
_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 0.93776 0.18349 0.37904 1.00000
Rb2 Rb 0.96843 0.83591 0.69433 1.00000
Rb3 Rb 0.46843 0.66409 0.30567 1.00000
Rb4 Rb 0.03157 0.33591 0.80567 1.00000
Rb5 Rb 0.53157 0.16409 0.19433 1.00000
Rb6 Rb 0.72269 0.86589 0.44095 1.00000
Rb7 Rb 0.22269 0.63411 0.55905 1.00000
Rb8 Rb 0.27731 0.36589 0.05905 1.00000
Rb9 Rb 0.83551 0.42799 0.58552 1.00000
Rb10 Rb 0.33551 0.07201 0.41448 1.00000
Rb11 Rb 0.16449 0.92799 0.91448 1.00000
Rb12 Rb 0.66449 0.57201 0.08552 1.00000
Rb13 Rb 0.87386 0.34039 0.14384 1.00000
Rb14 Rb 0.37386 0.15961 0.85616 1.00000
Rb15 Rb 0.12614 0.84039 0.35616 1.00000
Rb16 Rb 0.62614 0.65961 0.64384 1.00000
Rb17 Rb 0.77731 0.13411 0.94095 1.00000
Rb18 Rb 0.73982 0.87822 0.12220 1.00000
Rb19 Rb 0.06224 0.68349 0.12096 1.00000
Rb20 Rb 0.56224 0.81651 0.87904 1.00000
Rb21 Rb 0.76018 0.12178 0.62220 1.00000
Rb22 Rb 0.26018 0.37822 0.37780 1.00000
Rb23 Rb 0.23982 0.62178 0.87780 1.00000
Rb24 Rb 0.43776 0.31651 0.62096 1.00000
Ge1 Ge 0.87921 0.59776 0.87929 1.00000
Ge2 Ge 0.91973 0.60789 0.36723 1.00000
Ge3 Ge 0.41973 0.89211 0.63277 1.00000
Ge4 Ge 0.08027 0.10789 0.13277 1.00000
Ge5 Ge 0.58027 0.39211 0.86723 1.00000
Ge6 Ge 0.62079 0.40224 0.37929 1.00000
Ge7 Ge 0.12079 0.09776 0.62071 1.00000
Ge8 Ge 0.37921 0.90224 0.12071 1.00000
Se1 Se 0.61543 0.24133 0.43012 1.00000
Se2 Se 0.11543 0.25867 0.56988 1.00000
Se3 Se 0.38457 0.74133 0.06988 1.00000
Se4 Se 0.88457 0.75867 0.93012 1.00000
Se5 Se 0.59796 0.33332 0.01109 1.00000
Se6 Se 0.09796 0.16668 0.98891 1.00000
Se7 Se 0.40204 0.83332 0.48891 1.00000
Se8 Se 0.90204 0.66668 0.51109 1.00000
Se9 Se 0.69817 0.29579 0.76824 1.00000
Se10 Se 0.19817 0.20421 0.23176 1.00000
Se11 Se 0.30183 0.79579 0.73176 1.00000
Se12 Se 0.80183 0.70421 0.26824 1.00000
Se13 Se 0.85958 0.09373 0.17392 1.00000
Se14 Se 0.35958 0.40627 0.82608 1.00000
Se15 Se 0.14042 0.59373 0.32608 1.00000
Se16 Se 0.64042 0.90627 0.67392 1.00000
Se17 Se 0.97969 0.49638 0.98441 1.00000
Se18 Se 0.47969 0.00362 0.01559 1.00000
Se19 Se 0.02031 0.99638 0.51559 1.00000
Se20 Se 0.52031 0.50362 0.48441 1.00000
Se21 Se 0.52912 0.41728 0.23878 1.00000
Se22 Se 0.02912 0.08272 0.76122 1.00000
Se23 Se 0.47088 0.91728 0.26122 1.00000
Se24 Se 0.97088 0.58272 0.73878 1.00000
Se25 Se 0.85691 0.43644 0.36205 1.00000
Se26 Se 0.64309 0.56356 0.86205 1.00000
Se27 Se 0.14309 0.93644 0.13795 1.00000
Se28 Se 0.35691 0.06356 0.63795 1.00000
