Rb2MgSi3Se8
Alexandria ALEXAlex-ID: agm011662550 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Rb2MgSi3Se8
Alex-ID
agm011662550
Elements
4
Sites
56
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,803.31
ų
Cell a
7.6336
Å
Cell b
13.4752
Å
Cell c
17.5311
Å
α angle
90.02
°
β angle
89.95
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgSi3Se8
Rb
8.00 · 14.3%
Mg
4.00 · 7.1%
Si
12.00 · 21.4%
Se
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8319
eV/atom
Corrected total energy
-237.4808
eV
Raw total energy
-237.4808
eV
Electronic Structure
Indirect band gap
2.1928
eV
Direct band gap
2.2082
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_74_spg19
Decomposition
Mg2SiSe4 Rb2Si2Se5 SiSe2
Computed at
2024-12-10 02:07:07
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: agm011662550).
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 agm011662550
data_agm011662550
_cell_length_a 7.63356
_cell_length_b 13.47516
_cell_length_c 17.53109
_cell_angle_alpha 90.02458
_cell_angle_beta 89.94541
_cell_angle_gamma 89.99537
_cell_volume 1803.30790
_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 0.23941 0.62464 0.94225 1.00000
Rb2 Rb 0.26041 0.37591 0.44246 1.00000
Rb3 Rb 0.73922 0.87577 0.05758 1.00000
Rb4 Rb 0.76029 0.12427 0.55762 1.00000
Rb5 Rb 0.70683 0.78485 0.65781 1.00000
Rb6 Rb 0.79195 0.21527 0.15755 1.00000
Rb7 Rb 0.20887 0.71530 0.34256 1.00000
Rb8 Rb 0.29162 0.28499 0.84247 1.00000
Mg1 Mg 0.01812 0.49569 0.64796 1.00000
Mg2 Mg 0.48274 0.50431 0.14789 1.00000
Mg3 Mg 0.51731 0.00418 0.35191 1.00000
Mg4 Mg 0.98192 0.99589 0.85215 1.00000
Si1 Si 0.22902 0.04387 0.67919 1.00000
Si2 Si 0.27042 0.95599 0.17909 1.00000
Si3 Si 0.72948 0.45601 0.32076 1.00000
Si4 Si 0.77104 0.54407 0.82085 1.00000
Si5 Si 0.25814 0.95067 0.52081 1.00000
Si6 Si 0.24086 0.04940 0.02097 1.00000
Si7 Si 0.75924 0.54900 0.47914 1.00000
Si8 Si 0.74213 0.45081 0.97908 1.00000
Si9 Si 0.47708 0.96504 0.84830 1.00000
Si10 Si 0.02210 0.03502 0.34828 1.00000
Si11 Si 0.97797 0.53520 0.15169 1.00000
Si12 Si 0.52296 0.46469 0.65185 1.00000
Se1 Se 0.50846 0.57993 0.55036 1.00000
Se2 Se 0.99306 0.42016 0.04999 1.00000
Se3 Se 0.00705 0.92005 0.44996 1.00000
Se4 Se 0.49167 0.08033 0.94982 1.00000
Se5 Se 0.01091 0.60863 0.52665 1.00000
Se6 Se 0.49098 0.39067 0.02687 1.00000
Se7 Se 0.50925 0.89055 0.47288 1.00000
Se8 Se 0.98949 0.10927 0.97334 1.00000
Se9 Se 0.23689 0.86893 0.84861 1.00000
Se10 Se 0.26226 0.13114 0.34862 1.00000
Se11 Se 0.73771 0.63127 0.15145 1.00000
Se12 Se 0.76323 0.36864 0.65142 1.00000
Se13 Se 0.22307 0.62931 0.14771 1.00000
Se14 Se 0.27778 0.37065 0.64776 1.00000
Se15 Se 0.72220 0.87091 0.85243 1.00000
Se16 Se 0.77695 0.12914 0.35227 1.00000
Se17 Se 0.50210 0.56580 0.76179 1.00000
Se18 Se 0.99817 0.43377 0.26136 1.00000
Se19 Se 0.00195 0.93354 0.23857 1.00000
Se20 Se 0.49777 0.06596 0.73836 1.00000
Se21 Se 0.00032 0.61580 0.76328 1.00000
Se22 Se 0.49952 0.38475 0.26350 1.00000
Se23 Se 0.50038 0.88463 0.23624 1.00000
Se24 Se 0.99928 0.11548 0.73659 1.00000
Se25 Se 0.26972 0.11642 0.55915 1.00000
Se26 Se 0.23005 0.88353 0.05901 1.00000
Se27 Se 0.76985 0.38326 0.44070 1.00000
Se28 Se 0.73058 0.61661 0.94094 1.00000
Se29 Se 0.19692 0.87945 0.63906 1.00000
Se30 Se 0.30188 0.12051 0.13926 1.00000
Se31 Se 0.69792 0.62041 0.36100 1.00000
Se32 Se 0.80350 0.37964 0.86079 1.00000
