KRbMnGe3(HO5)2

Alexandria ALEX

Alex-ID: agm006334308 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

KRbMnGe3(HO5)2

Alex-ID

agm006334308

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,014.98

Å³

Cell a

6.5939

Cell b

11.9664

Cell c

13.2372

α angle

90.00

β angle

103.65

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KRbMnGe3(HO5)2

4.00 · 5.6%

12.00 · 16.7%

8.00 · 11.1%

40.00 · 55.6%

Energy & Stability

Energy above hull

0.0258

eV/atom

Formation energy

-1.9624

eV/atom

Corrected total energy

-465.9038

Raw total energy

-431.0888

Electronic Structure

Indirect band gap

1.3444

Direct band gap

1.4188

DOS at Fermi level

-0.0050

Total magnetisation

11.8856

μB

Additional Information

Prototype ID

ABCD2E3F10_4_spg14

Decomposition

RbO4 RbMn3O6 K2Rb4(Ge2O5)3 Rb4Ge9O20 K4Ge9O20 H2O

Computed at

2025-01-12 13:12:07

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: agm006334308).

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 agm006334308
data_agm006334308
_cell_length_a     6.59390
_cell_length_b     11.96635
_cell_length_c     13.23716
_cell_angle_alpha  90.00000
_cell_angle_beta   103.64883
_cell_angle_gamma  90.00000
_cell_volume       1014.98105
_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 0.20938 0.54403 0.41354 1.00000
  K2 K 0.79062 0.45597 0.58646 1.00000
  K3 K 0.79062 0.04403 0.08646 1.00000
  K4 K 0.20938 0.95597 0.91354 1.00000
  Rb1 Rb 0.32518 0.62343 0.10209 1.00000
  Rb2 Rb 0.67482 0.37657 0.89791 1.00000
  Rb3 Rb 0.67482 0.12343 0.39791 1.00000
  Rb4 Rb 0.32518 0.87657 0.60209 1.00000
  Mn1 Mn 0.10694 0.27274 0.22525 1.00000
  Mn2 Mn 0.89306 0.72726 0.77475 1.00000
  Mn3 Mn 0.89306 0.77274 0.27475 1.00000
  Mn4 Mn 0.10694 0.22726 0.72525 1.00000
  Ge1 Ge 0.19124 0.23150 0.48467 1.00000
  Ge2 Ge 0.80876 0.76850 0.51533 1.00000
  Ge3 Ge 0.80876 0.73150 0.01533 1.00000
  Ge4 Ge 0.19124 0.26850 0.98467 1.00000
  Ge5 Ge 0.14256 0.01719 0.33759 1.00000
  Ge6 Ge 0.85744 0.98281 0.66241 1.00000
  Ge7 Ge 0.85744 0.51719 0.16241 1.00000
  Ge8 Ge 0.14256 0.48281 0.83759 1.00000
  Ge9 Ge 0.57925 0.30092 0.16417 1.00000
  Ge10 Ge 0.42075 0.69908 0.83583 1.00000
  Ge11 Ge 0.42075 0.80092 0.33583 1.00000
  Ge12 Ge 0.57925 0.19908 0.66417 1.00000
  H1 H 0.52773 0.42150 0.33161 1.00000
  H2 H 0.47227 0.57850 0.66839 1.00000
  H3 H 0.47227 0.92150 0.16839 1.00000
  H4 H 0.52773 0.07850 0.83161 1.00000
  H5 H 0.33505 0.03146 0.16634 1.00000
  H6 H 0.66495 0.96854 0.83366 1.00000
  H7 H 0.66495 0.53146 0.33366 1.00000
  H8 H 0.33505 0.46854 0.66634 1.00000
  O1 O 0.41185 0.29805 0.24979 1.00000
  O2 O 0.58815 0.70195 0.75021 1.00000
  O3 O 0.58815 0.79805 0.25021 1.00000
  O4 O 0.41185 0.20195 0.74979 1.00000
  O5 O 0.12866 0.31212 0.37169 1.00000
  O6 O 0.87134 0.68788 0.62831 1.00000
  O7 O 0.87134 0.81212 0.12831 1.00000
  O8 O 0.12866 0.18788 0.87169 1.00000
  O9 O 0.46507 0.24286 0.03878 1.00000
  O10 O 0.53493 0.75714 0.96122 1.00000
  O11 O 0.53493 0.74286 0.46122 1.00000
  O12 O 0.46507 0.25714 0.53878 1.00000
  O13 O 0.04403 0.23805 0.07585 1.00000
  O14 O 0.95597 0.76195 0.92415 1.00000
  O15 O 0.95597 0.73805 0.42415 1.00000
  O16 O 0.04403 0.26195 0.57585 1.00000
  O17 O 0.14030 0.08546 0.45708 1.00000
  O18 O 0.85970 0.91454 0.54292 1.00000
  O19 O 0.85970 0.58546 0.04292 1.00000
  O20 O 0.14030 0.41454 0.95708 1.00000
  O21 O 0.59419 0.48429 0.37629 1.00000
  O22 O 0.40581 0.51571 0.62371 1.00000
  O23 O 0.40581 0.98429 0.12371 1.00000
  O24 O 0.59419 0.01571 0.87629 1.00000
  O25 O 0.61663 0.44265 0.13021 1.00000
  O26 O 0.38337 0.55735 0.86979 1.00000
  O27 O 0.38337 0.94265 0.36979 1.00000
  O28 O 0.61663 0.05735 0.63021 1.00000
  O29 O 0.18589 0.73216 0.28072 1.00000
  O30 O 0.81411 0.26784 0.71928 1.00000
  O31 O 0.81411 0.23216 0.21928 1.00000
  O32 O 0.18589 0.76784 0.78072 1.00000
  O33 O 0.07720 0.43238 0.19997 1.00000
  O34 O 0.92280 0.56762 0.80003 1.00000
  O35 O 0.92280 0.93238 0.30003 1.00000
  O36 O 0.07720 0.06762 0.69997 1.00000
  O37 O 0.17606 0.11384 0.24289 1.00000
  O38 O 0.82394 0.88616 0.75711 1.00000
  O39 O 0.82394 0.61384 0.25711 1.00000
  O40 O 0.17606 0.38616 0.74289 1.00000

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