Navigation

HEAS Data Platform · Materials Science Database

Rb2Mn2Zn4Si4O15

Alexandria ALEX

Alex-ID: agm010164255 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Rb2Mn2Zn4Si4O15
Alex-ID
agm010164255
Elements
5
Sites
27
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
392.53
ų
Cell a
9.6619
Å
Cell b
9.6619
Å
Cell c
9.6619
Å
α angle
148.15
°
β angle
123.43
°
γ angle
66.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn2Zn4Si4O15
Rb
2.00 · 7.4%
Mn
2.00 · 7.4%
Zn
4.00 · 14.8%
Si
4.00 · 14.8%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.5370
eV/atom
Corrected total energy
-189.9526
eV
Raw total energy
-176.0565
eV

Electronic Structure

Indirect band gap
1.6572
eV
Direct band gap
1.7907
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B2C4D4E15_2_spg44

Decomposition

Rb2Mn6Si4O15 Rb2Zn(Si2O5)2 ZnO

Computed at

2024-12-28 13:48:21

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: agm010164255).

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 agm010164255
data_agm010164255
_cell_length_a     9.66186
_cell_length_b     9.66186
_cell_length_c     9.66186
_cell_angle_alpha  148.14625
_cell_angle_beta   123.43351
_cell_angle_gamma  66.39888
_cell_volume       392.52927
_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 0.12151 0.06687 0.94536 1.00000
  Rb2 Rb 0.87849 0.82385 0.94536 1.00000
  Mn1 Mn 0.34212 0.88193 0.22405 1.00000
  Mn2 Mn 0.65788 0.88193 0.53981 1.00000
  Zn1 Zn 0.11786 0.33435 0.83594 1.00000
  Zn2 Zn 0.49841 0.33435 0.21649 1.00000
  Zn3 Zn 0.50159 0.71808 0.83594 1.00000
  Zn4 Zn 0.88214 0.71808 0.21649 1.00000
  Si1 Si 0.82691 0.43850 0.26541 1.00000
  Si2 Si 0.17309 0.43850 0.61159 1.00000
  Si3 Si 0.69151 0.20288 0.51137 1.00000
  Si4 Si 0.30849 0.81986 0.51137 1.00000
  O1 O 0.00000 0.53010 0.53010 1.00000
  O2 O 0.81906 0.13749 0.95656 1.00000
  O3 O 0.18094 0.13749 0.31843 1.00000
  O4 O 0.70885 0.53166 0.82280 1.00000
  O5 O 0.29115 0.11395 0.82280 1.00000
  O6 O 0.40683 0.85592 0.44909 1.00000
  O7 O 0.59317 0.04226 0.44909 1.00000
  O8 O 0.67258 0.50263 0.33440 1.00000
  O9 O 0.16823 0.50263 0.83006 1.00000
  O10 O 0.32742 0.66183 0.83006 1.00000
  O11 O 0.83177 0.66183 0.33440 1.00000
  O12 O 0.11593 0.64755 0.23433 1.00000
  O13 O 0.58678 0.11840 0.23433 1.00000
  O14 O 0.41322 0.64755 0.53163 1.00000
  O15 O 0.88407 0.11840 0.53163 1.00000
Get direct link