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Rb9Mn2Se7

Alexandria ALEX

Alex-ID: agm007990900 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Rb9Mn2Se7
Alex-ID
agm007990900
Elements
3
Sites
72
Space group
P2_13 (#198)
Crystal system
cubic
Volume
2,639.55
ų
Cell a
13.8201
Å
Cell b
13.8201
Å
Cell c
13.8201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb9Mn2Se7
Rb
36.00 · 50.0%
Mn
8.00 · 11.1%
Se
28.00 · 38.9%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.9699
eV/atom
Corrected total energy
-275.7607
eV
Raw total energy
-275.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.1696
Total magnetisation
36.0000
μB

Additional Information

Prototype ID

A2B7C9_0_spg205

Decomposition

Rb3MnSe3 Rb6MnSe4

Computed at

2024-07-22 00:36:43.597228

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: agm007990900).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007990900
data_agm007990900
_cell_length_a     13.82006
_cell_length_b     13.82006
_cell_length_c     13.82006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2639.54938
_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 0.08311 0.54716 0.25282 1.00000
  Rb2 Rb 0.41689 0.45284 0.75282 1.00000
  Rb3 Rb 0.91689 0.04716 0.24718 1.00000
  Rb4 Rb 0.25282 0.08311 0.54716 1.00000
  Rb5 Rb 0.58311 0.95284 0.74718 1.00000
  Rb6 Rb 0.75282 0.41689 0.45284 1.00000
  Rb7 Rb 0.24718 0.91689 0.04716 1.00000
  Rb8 Rb 0.74718 0.58311 0.95284 1.00000
  Rb9 Rb 0.54716 0.25282 0.08311 1.00000
  Rb10 Rb 0.04716 0.24718 0.91689 1.00000
  Rb11 Rb 0.95284 0.74718 0.58311 1.00000
  Rb12 Rb 0.45284 0.75282 0.41689 1.00000
  Rb13 Rb 0.48908 0.48908 0.48908 1.00000
  Rb14 Rb 0.01092 0.51092 0.98908 1.00000
  Rb15 Rb 0.51092 0.98908 0.01092 1.00000
  Rb16 Rb 0.98908 0.01092 0.51092 1.00000
  Rb17 Rb 0.04100 0.28959 0.42431 1.00000
  Rb18 Rb 0.45900 0.71041 0.92431 1.00000
  Rb19 Rb 0.95900 0.78959 0.07569 1.00000
  Rb20 Rb 0.42431 0.04100 0.28959 1.00000
  Rb21 Rb 0.54100 0.21041 0.57569 1.00000
  Rb22 Rb 0.92431 0.45900 0.71041 1.00000
  Rb23 Rb 0.07569 0.95900 0.78959 1.00000
  Rb24 Rb 0.57569 0.54100 0.21041 1.00000
  Rb25 Rb 0.28959 0.42431 0.04100 1.00000
  Rb26 Rb 0.78959 0.07569 0.95900 1.00000
  Rb27 Rb 0.21041 0.57569 0.54100 1.00000
  Rb28 Rb 0.71041 0.92431 0.45900 1.00000
  Rb29 Rb 0.66610 0.66610 0.66610 1.00000
  Rb30 Rb 0.83390 0.33390 0.16610 1.00000
  Rb31 Rb 0.33390 0.16610 0.83390 1.00000
  Rb32 Rb 0.16610 0.83390 0.33390 1.00000
  Rb33 Rb 0.30644 0.30644 0.30644 1.00000
  Rb34 Rb 0.19356 0.69356 0.80644 1.00000
  Rb35 Rb 0.69356 0.80644 0.19356 1.00000
  Rb36 Rb 0.80644 0.19356 0.69356 1.00000
  Mn1 Mn 0.14693 0.14693 0.14693 1.00000
  Mn2 Mn 0.35307 0.85307 0.64693 1.00000
  Mn3 Mn 0.85307 0.64693 0.35307 1.00000
  Mn4 Mn 0.64693 0.35307 0.85307 1.00000
  Mn5 Mn 0.82307 0.82307 0.82307 1.00000
  Mn6 Mn 0.67693 0.17693 0.32307 1.00000
  Mn7 Mn 0.17693 0.32307 0.67693 1.00000
  Mn8 Mn 0.32307 0.67693 0.17693 1.00000
  Se1 Se 0.08315 0.31416 0.16236 1.00000
  Se2 Se 0.41685 0.68584 0.66236 1.00000
  Se3 Se 0.91685 0.81416 0.33764 1.00000
  Se4 Se 0.16236 0.08315 0.31416 1.00000
  Se5 Se 0.58315 0.18584 0.83764 1.00000
  Se6 Se 0.66236 0.41685 0.68584 1.00000
  Se7 Se 0.33764 0.91685 0.81416 1.00000
  Se8 Se 0.83764 0.58315 0.18584 1.00000
  Se9 Se 0.31416 0.16236 0.08315 1.00000
  Se10 Se 0.81416 0.33764 0.91685 1.00000
  Se11 Se 0.18584 0.83764 0.58315 1.00000
  Se12 Se 0.68584 0.66236 0.41685 1.00000
  Se13 Se 0.04002 0.04002 0.04002 1.00000
  Se14 Se 0.45998 0.95998 0.54002 1.00000
  Se15 Se 0.95998 0.54002 0.45998 1.00000
  Se16 Se 0.54002 0.45998 0.95998 1.00000
  Se17 Se 0.06119 0.19100 0.67244 1.00000
  Se18 Se 0.43881 0.80900 0.17244 1.00000
  Se19 Se 0.93881 0.69100 0.82756 1.00000
  Se20 Se 0.67244 0.06119 0.19100 1.00000
  Se21 Se 0.56119 0.30900 0.32756 1.00000
  Se22 Se 0.17244 0.43881 0.80900 1.00000
  Se23 Se 0.82756 0.93881 0.69100 1.00000
  Se24 Se 0.32756 0.56119 0.30900 1.00000
  Se25 Se 0.19100 0.67244 0.06119 1.00000
  Se26 Se 0.69100 0.82756 0.93881 1.00000
  Se27 Se 0.30900 0.32756 0.56119 1.00000
  Se28 Se 0.80900 0.17244 0.43881 1.00000
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