KRbMnSi3(HO5)2

Alexandria ALEX

Alex-ID: agm006334287 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

KRbMnSi3(HO5)2

Alex-ID

agm006334287

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

930.76

Å³

Cell a

6.4232

Cell b

11.6341

Cell c

12.8373

α angle

90.00

β angle

104.01

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KRbMnSi3(HO5)2

4.00 · 5.6%

12.00 · 16.7%

8.00 · 11.1%

40.00 · 55.6%

Energy & Stability

Energy above hull

0.0147

eV/atom

Formation energy

-2.5406

eV/atom

Corrected total energy

-517.2045

Raw total energy

-482.3895

Electronic Structure

Indirect band gap

1.4483

Direct band gap

1.4878

DOS at Fermi level

-0.0010

Total magnetisation

11.7936

μB

Additional Information

Prototype ID

ABCD2E3F10_4_spg14

Decomposition

RbMn3O6 RbSi3HO7 KSi2HO5 Rb2Si2O5 RbO4 H2O

Computed at

2024-12-30 10:49:49

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: agm006334287).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006334287
data_agm006334287
_cell_length_a     6.42321
_cell_length_b     11.63409
_cell_length_c     12.83728
_cell_angle_alpha  90.00000
_cell_angle_beta   104.01354
_cell_angle_gamma  90.00000
_cell_volume       930.75739
_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
  K1 K 0.20337 0.54374 0.41510 1.00000
  K2 K 0.79663 0.45626 0.58490 1.00000
  K3 K 0.79663 0.04374 0.08490 1.00000
  K4 K 0.20337 0.95626 0.91510 1.00000
  Rb1 Rb 0.31974 0.62713 0.10673 1.00000
  Rb2 Rb 0.68026 0.37287 0.89327 1.00000
  Rb3 Rb 0.68026 0.12713 0.39327 1.00000
  Rb4 Rb 0.31974 0.87287 0.60673 1.00000
  Mn1 Mn 0.10468 0.27529 0.22215 1.00000
  Mn2 Mn 0.89532 0.72471 0.77785 1.00000
  Mn3 Mn 0.89532 0.77529 0.27785 1.00000
  Mn4 Mn 0.10468 0.22471 0.72215 1.00000
  Si1 Si 0.19633 0.22727 0.48245 1.00000
  Si2 Si 0.80367 0.77273 0.51755 1.00000
  Si3 Si 0.80367 0.72727 0.01755 1.00000
  Si4 Si 0.19633 0.27273 0.98245 1.00000
  Si5 Si 0.15014 0.01932 0.33639 1.00000
  Si6 Si 0.84986 0.98068 0.66361 1.00000
  Si7 Si 0.84986 0.51932 0.16361 1.00000
  Si8 Si 0.15014 0.48068 0.83639 1.00000
  Si9 Si 0.57691 0.30656 0.16075 1.00000
  Si10 Si 0.42309 0.69344 0.83925 1.00000
  Si11 Si 0.42309 0.80656 0.33925 1.00000
  Si12 Si 0.57691 0.19344 0.66075 1.00000
  H1 H 0.52728 0.42264 0.32927 1.00000
  H2 H 0.47272 0.57736 0.67073 1.00000
  H3 H 0.47272 0.92264 0.17073 1.00000
  H4 H 0.52728 0.07736 0.82927 1.00000
  H5 H 0.33125 0.03561 0.16592 1.00000
  H6 H 0.66875 0.96439 0.83408 1.00000
  H7 H 0.66875 0.53561 0.33408 1.00000
  H8 H 0.33125 0.46439 0.66592 1.00000
  O1 O 0.41610 0.30097 0.24167 1.00000
  O2 O 0.58390 0.69903 0.75833 1.00000
  O3 O 0.58390 0.80097 0.25833 1.00000
  O4 O 0.41610 0.19903 0.74167 1.00000
  O5 O 0.13573 0.30577 0.37508 1.00000
  O6 O 0.86427 0.69423 0.62492 1.00000
  O7 O 0.86427 0.80577 0.12492 1.00000
  O8 O 0.13573 0.19423 0.87508 1.00000
  O9 O 0.45584 0.25562 0.04083 1.00000
  O10 O 0.54416 0.74438 0.95917 1.00000
  O11 O 0.54416 0.75562 0.45917 1.00000
  O12 O 0.45584 0.24438 0.54083 1.00000
  O13 O 0.05270 0.24344 0.06790 1.00000
  O14 O 0.94730 0.75656 0.93210 1.00000
  O15 O 0.94730 0.74344 0.43210 1.00000
  O16 O 0.05270 0.25656 0.56790 1.00000
  O17 O 0.15537 0.08915 0.44883 1.00000
  O18 O 0.84463 0.91085 0.55117 1.00000
  O19 O 0.84463 0.58915 0.05117 1.00000
  O20 O 0.15537 0.41085 0.94883 1.00000
  O21 O 0.59099 0.48777 0.37613 1.00000
  O22 O 0.40901 0.51223 0.62387 1.00000
  O23 O 0.40901 0.98777 0.12387 1.00000
  O24 O 0.59099 0.01223 0.87613 1.00000
  O25 O 0.62765 0.44243 0.13761 1.00000
  O26 O 0.37235 0.55757 0.86239 1.00000
  O27 O 0.37235 0.94243 0.36239 1.00000
  O28 O 0.62765 0.05757 0.63761 1.00000
  O29 O 0.19909 0.73932 0.28982 1.00000
  O30 O 0.80091 0.26068 0.71018 1.00000
  O31 O 0.80091 0.23932 0.21018 1.00000
  O32 O 0.19909 0.76068 0.78982 1.00000
  O33 O 0.06081 0.43824 0.19699 1.00000
  O34 O 0.93919 0.56176 0.80301 1.00000
  O35 O 0.93919 0.93824 0.30301 1.00000
  O36 O 0.06081 0.06176 0.69699 1.00000
  O37 O 0.16944 0.11160 0.24329 1.00000
  O38 O 0.83056 0.88840 0.75671 1.00000
  O39 O 0.83056 0.61160 0.25671 1.00000
  O40 O 0.16944 0.38840 0.74329 1.00000

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