Rb28(Mg3In17)3
Alexandria ALEXAlex-ID: agm005282800 · Space group: Pm (#6)
Basic Information
Formula
Rb28(Mg3In17)3
Alex-ID
agm005282800
Elements
3
Sites
88
Space group
Pm (#6)
Crystal system
monoclinic
Volume
3,276.33
ų
Cell a
10.2521
Å
Cell b
10.2040
Å
Cell c
35.9606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.43
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb28(Mg3In17)3
Rb
28.00 · 31.8%
Mg
9.00 · 10.2%
In
51.00 · 58.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-193.9656
eV
Raw total energy
-193.9656
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6565
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A9B28C51_0_spg6
Decomposition
Rb28(Mg3In17)3
Computed at
2023-05-01 17:24:06.707181
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: agm005282800).
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 agm005282800
data_agm005282800
_cell_length_a 10.25208
_cell_length_b 10.20397
_cell_length_c 35.96055
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.43370
_cell_volume 3276.33228
_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 0.00077 0.60631 0.40607 1.00000
Rb2 Rb 0.99938 0.60554 0.90618 1.00000
Rb3 Rb 0.25160 0.99706 0.34150 1.00000
Rb4 Rb 0.25208 0.00021 0.84153 1.00000
Rb5 Rb 0.00009 0.24974 0.15882 1.00000
Rb6 Rb 0.99610 0.24781 0.65968 1.00000
Rb7 Rb 0.33349 0.66587 0.00004 1.00000
Rb8 Rb 0.33349 0.66587 0.49996 1.00000
Rb9 Rb 0.60677 0.00137 0.90653 1.00000
Rb10 Rb 0.39459 0.39427 0.09334 1.00000
Rb11 Rb 0.39459 0.39427 0.40666 1.00000
Rb12 Rb 0.39371 0.39568 0.90667 1.00000
Rb13 Rb 0.39371 0.39568 0.59333 1.00000
Rb14 Rb 0.25160 0.99706 0.15850 1.00000
Rb15 Rb 0.25208 0.00021 0.65847 1.00000
Rb16 Rb 0.74740 0.74453 0.34166 1.00000
Rb17 Rb 0.74740 0.74453 0.15834 1.00000
Rb18 Rb 0.74632 0.74997 0.65930 1.00000
Rb19 Rb 0.74632 0.74997 0.84070 1.00000
Rb20 Rb 0.66566 0.33284 0.00004 1.00000
Rb21 Rb 0.66566 0.33284 0.49996 1.00000
Rb22 Rb 0.60625 0.00041 0.09357 1.00000
Rb23 Rb 0.60625 0.00041 0.40643 1.00000
Rb24 Rb 0.60677 0.00137 0.59347 1.00000
Rb25 Rb 0.00077 0.60631 0.09393 1.00000
Rb26 Rb 0.99938 0.60554 0.59382 1.00000
Rb27 Rb 0.00009 0.24974 0.34118 1.00000
Rb28 Rb 0.99610 0.24781 0.84032 1.00000
Mg1 Mg 0.30284 0.82306 0.75000 1.00000
Mg2 Mg 0.17724 0.48070 0.25000 1.00000
Mg3 Mg 0.17389 0.47080 0.75000 1.00000
Mg4 Mg 0.52751 0.70595 0.25000 1.00000
Mg5 Mg 0.47323 0.17913 0.25000 1.00000
Mg6 Mg 0.48397 0.18005 0.75000 1.00000
Mg7 Mg 0.70433 0.53105 0.75000 1.00000
Mg8 Mg 0.99899 0.82693 0.25000 1.00000
Mg9 Mg 0.82493 0.30310 0.25000 1.00000
In1 In 0.99940 0.59256 0.30093 1.00000
In2 In 0.00760 0.59900 0.80017 1.00000
In3 In 0.99918 0.28159 0.54416 1.00000
In4 In 0.99918 0.28159 0.95584 1.00000
In5 In 0.30216 0.82696 0.25000 1.00000
In6 In 0.33448 0.66648 0.17381 1.00000
In7 In 0.33088 0.66193 0.67351 1.00000
In8 In 0.99993 0.99989 0.07047 1.00000
In9 In 0.33448 0.66648 0.32619 1.00000
In10 In 0.99993 0.99989 0.42953 1.00000
In11 In 0.99995 0.99985 0.57071 1.00000
In12 In 0.33088 0.66193 0.82649 1.00000
In13 In 0.16896 0.16807 0.25000 1.00000
In14 In 0.17213 0.16928 0.75000 1.00000
In15 In 0.20987 0.21048 0.99995 1.00000
In16 In 0.20987 0.21048 0.50005 1.00000
In17 In 0.51312 0.68921 0.75000 1.00000
In18 In 0.40382 0.40895 0.29969 1.00000
In19 In 0.40954 0.40087 0.80026 1.00000
In20 In 0.40382 0.40895 0.20031 1.00000
In21 In 0.40954 0.40087 0.69974 1.00000
In22 In 0.28043 0.99845 0.04396 1.00000
In23 In 0.28043 0.99845 0.45604 1.00000
In24 In 0.28014 0.99824 0.54395 1.00000
In25 In 0.28014 0.99824 0.95605 1.00000
In26 In 0.72059 0.71994 0.04383 1.00000
In27 In 0.72059 0.71994 0.45617 1.00000
In28 In 0.72092 0.71995 0.95600 1.00000
In29 In 0.72092 0.71995 0.54400 1.00000
In30 In 0.69757 0.52346 0.25000 1.00000
In31 In 0.66549 0.33133 0.17384 1.00000
In32 In 0.67037 0.33744 0.67353 1.00000
In33 In 0.99995 0.99985 0.92929 1.00000
In34 In 0.66549 0.33133 0.32616 1.00000
In35 In 0.67037 0.33744 0.82647 1.00000
In36 In 0.00241 0.83246 0.75000 1.00000
In37 In 0.59597 0.00480 0.29966 1.00000
In38 In 0.59597 0.00480 0.20034 1.00000
In39 In 0.58700 0.99826 0.69901 1.00000
In40 In 0.58700 0.99826 0.80099 1.00000
In41 In 0.00091 0.78736 0.50001 1.00000
In42 In 0.00091 0.78736 0.99999 1.00000
In43 In 0.82577 0.30943 0.75000 1.00000
In44 In 0.99940 0.59256 0.19907 1.00000
In45 In 0.00760 0.59900 0.69983 1.00000
In46 In 0.78915 0.00149 0.99993 1.00000
In47 In 0.78915 0.00149 0.50007 1.00000
In48 In 0.83104 0.99826 0.25000 1.00000
In49 In 0.82220 0.99778 0.75000 1.00000
In50 In 0.99902 0.28170 0.04387 1.00000
In51 In 0.99902 0.28170 0.45613 1.00000
