Rb2MnB12(H2O3)10

Alexandria ALEX

Alex-ID: agm006285334 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2MnB12(H2O3)10

Alex-ID

agm006285334

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

652.61

Å³

Cell a

7.7918

Cell b

7.9943

Cell c

11.1044

α angle

108.84

β angle

92.93

γ angle

92.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2MnB12(H2O3)10

2.00 · 3.1%

1.00 · 1.5%

12.00 · 18.5%

20.00 · 30.8%

30.00 · 46.2%

Energy & Stability

Energy above hull

0.0067

eV/atom

Formation energy

-2.1485

eV/atom

Corrected total energy

-444.4272

Raw total energy

-421.6776

Electronic Structure

Indirect band gap

4.5607

Direct band gap

4.5607

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB2C12D20E30_0_spg2

Decomposition

RbB5(H2O3)4 MnB4O7 Mn2B2O5 H2O

Computed at

2024-12-19 00:06:06

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: agm006285334).

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 agm006285334
data_agm006285334
_cell_length_a     7.79180
_cell_length_b     7.99432
_cell_length_c     11.10443
_cell_angle_alpha  108.84129
_cell_angle_beta   92.93257
_cell_angle_gamma  92.29252
_cell_volume       652.60635
_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 0.23631 0.36355 0.40151 1.00000
  Rb2 Rb 0.76369 0.63645 0.59849 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  B1 B 0.03918 0.24257 0.95507 1.00000
  B2 B 0.16992 0.98858 0.79782 1.00000
  B3 B 0.15194 0.85568 0.56216 1.00000
  B4 B 0.33058 0.30340 0.88816 1.00000
  B5 B 0.37258 0.11111 0.65202 1.00000
  B6 B 0.37973 0.43440 0.71415 1.00000
  B7 B 0.62027 0.56560 0.28585 1.00000
  B8 B 0.62742 0.88889 0.34798 1.00000
  B9 B 0.66942 0.69660 0.11184 1.00000
  B10 B 0.84806 0.14432 0.43784 1.00000
  B11 B 0.83008 0.01142 0.20218 1.00000
  B12 B 0.96082 0.75743 0.04493 1.00000
  H1 H 0.11807 0.57214 0.94930 1.00000
  H2 H 0.11588 0.70394 0.37535 1.00000
  H3 H 0.20955 0.81584 0.89828 1.00000
  H4 H 0.21627 0.54321 0.14665 1.00000
  H5 H 0.19566 0.01815 0.13716 1.00000
  H6 H 0.31529 0.71368 0.24511 1.00000
  H7 H 0.36560 0.69471 0.74267 1.00000
  H8 H 0.36405 0.00883 0.22173 1.00000
  H9 H 0.38457 0.94249 0.40461 1.00000
  H10 H 0.48725 0.63386 0.95983 1.00000
  H11 H 0.51275 0.36614 0.04017 1.00000
  H12 H 0.61543 0.05751 0.59539 1.00000
  H13 H 0.63595 0.99117 0.77827 1.00000
  H14 H 0.63440 0.30529 0.25733 1.00000
  H15 H 0.68471 0.28632 0.75489 1.00000
  H16 H 0.80434 0.98185 0.86284 1.00000
  H17 H 0.78373 0.45679 0.85335 1.00000
  H18 H 0.79045 0.18416 0.10172 1.00000
  H19 H 0.88412 0.29606 0.62465 1.00000
  H20 H 0.88193 0.42786 0.05070 1.00000
  O1 O 0.03638 0.06797 0.88375 1.00000
  O2 O 0.09936 0.70044 0.97179 1.00000
  O3 O 0.08824 0.87488 0.67833 1.00000
  O4 O 0.07330 0.72045 0.46052 1.00000
  O5 O 0.17222 0.36232 0.95694 1.00000
  O6 O 0.28425 0.13484 0.77667 1.00000
  O7 O 0.28329 0.88578 0.85790 1.00000
  O8 O 0.22914 0.61514 0.23692 1.00000
  O9 O 0.28575 0.96436 0.54816 1.00000
  O10 O 0.36210 0.27373 0.62007 1.00000
  O11 O 0.31697 0.06468 0.15835 1.00000
  O12 O 0.39007 0.58272 0.67611 1.00000
  O13 O 0.46181 0.26088 0.97044 1.00000
  O14 O 0.61305 0.55241 0.15820 1.00000
  O15 O 0.44505 0.92201 0.32472 1.00000
  O16 O 0.55495 0.07799 0.67528 1.00000
  O17 O 0.38695 0.44759 0.84180 1.00000
  O18 O 0.53819 0.73912 0.02956 1.00000
  O19 O 0.60993 0.41728 0.32389 1.00000
  O20 O 0.68303 0.93532 0.84165 1.00000
  O21 O 0.63790 0.72627 0.37993 1.00000
  O22 O 0.71425 0.03564 0.45184 1.00000
  O23 O 0.77086 0.38486 0.76308 1.00000
  O24 O 0.71671 0.11422 0.14210 1.00000
  O25 O 0.71575 0.86516 0.22333 1.00000
  O26 O 0.82778 0.63768 0.04306 1.00000
  O27 O 0.92670 0.27955 0.53948 1.00000
  O28 O 0.91176 0.12512 0.32167 1.00000
  O29 O 0.90064 0.29956 0.02821 1.00000
  O30 O 0.96362 0.93203 0.11625 1.00000

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