RbNaHfGe3(HO5)2

Alexandria ALEX

Alex-ID: agm006334151 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

RbNaHfGe3(HO5)2

Alex-ID

agm006334151

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,068.25

Å³

Cell a

11.8702

Cell b

6.8103

Cell c

13.6866

α angle

74.91

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbNaHfGe3(HO5)2

4.00 · 5.6%

12.00 · 16.7%

8.00 · 11.1%

40.00 · 55.6%

Energy & Stability

Energy above hull

0.0167

eV/atom

Formation energy

-2.3486

eV/atom

Corrected total energy

-497.7141

Raw total energy

-469.6226

Electronic Structure

Indirect band gap

3.6177

Direct band gap

3.6397

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E3F10_4_spg14

Decomposition

Rb2HfGe3(HO5)2 Na2HfGe2O7 Na4Ge9O20 HfO2 H2O

Computed at

2024-08-26 15:07:23.068655

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: agm006334151).

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 agm006334151
data_agm006334151
_cell_length_a     11.87018
_cell_length_b     6.81033
_cell_length_c     13.68660
_cell_angle_alpha  74.90502
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1068.24703
_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 0.38623 0.82069 0.88819 1.00000
  Rb2 Rb 0.61377 0.17931 0.11181 1.00000
  Rb3 Rb 0.88623 0.17931 0.61181 1.00000
  Rb4 Rb 0.11377 0.82069 0.38819 1.00000
  Na1 Na 0.43846 0.76750 0.57603 1.00000
  Na2 Na 0.56154 0.23250 0.42397 1.00000
  Na3 Na 0.93846 0.23250 0.92397 1.00000
  Na4 Na 0.06154 0.76750 0.07603 1.00000
  Hf1 Hf 0.72189 0.62266 0.77879 1.00000
  Hf2 Hf 0.27811 0.37734 0.22121 1.00000
  Hf3 Hf 0.22189 0.37734 0.72121 1.00000
  Hf4 Hf 0.77811 0.62266 0.27879 1.00000
  Ge1 Ge 0.74801 0.70180 0.51700 1.00000
  Ge2 Ge 0.25199 0.29820 0.48300 1.00000
  Ge3 Ge 0.24801 0.29820 0.98300 1.00000
  Ge4 Ge 0.75199 0.70180 0.01700 1.00000
  Ge5 Ge 0.97483 0.65888 0.64865 1.00000
  Ge6 Ge 0.02517 0.34112 0.35135 1.00000
  Ge7 Ge 0.47483 0.34112 0.85135 1.00000
  Ge8 Ge 0.52517 0.65888 0.14865 1.00000
  Ge9 Ge 0.69845 0.09014 0.84679 1.00000
  Ge10 Ge 0.30155 0.90986 0.15321 1.00000
  Ge11 Ge 0.19845 0.90986 0.65321 1.00000
  Ge12 Ge 0.80155 0.09014 0.34679 1.00000
  H1 H 0.58249 0.03185 0.66231 1.00000
  H2 H 0.41751 0.96815 0.33769 1.00000
  H3 H 0.08249 0.96815 0.83769 1.00000
  H4 H 0.91751 0.03185 0.16231 1.00000
  H5 H 0.97207 0.83831 0.85159 1.00000
  H6 H 0.02793 0.16169 0.14841 1.00000
  H7 H 0.47207 0.16169 0.64841 1.00000
  H8 H 0.52793 0.83831 0.35159 1.00000
  O1 O 0.68545 0.93142 0.76528 1.00000
  O2 O 0.31455 0.06858 0.23472 1.00000
  O3 O 0.18545 0.06858 0.73472 1.00000
  O4 O 0.81455 0.93142 0.26528 1.00000
  O5 O 0.67209 0.65169 0.62920 1.00000
  O6 O 0.32791 0.34831 0.37080 1.00000
  O7 O 0.17209 0.34831 0.87080 1.00000
  O8 O 0.82791 0.65169 0.12920 1.00000
  O9 O 0.77300 0.97176 0.96123 1.00000
  O10 O 0.22700 0.02824 0.03877 1.00000
  O11 O 0.27300 0.02824 0.53877 1.00000
  O12 O 0.72700 0.97176 0.46123 1.00000
  O13 O 0.78387 0.56787 0.92799 1.00000
  O14 O 0.21613 0.43213 0.07201 1.00000
  O15 O 0.28387 0.43213 0.57201 1.00000
  O16 O 0.71613 0.56787 0.42799 1.00000
  O17 O 0.89575 0.64540 0.53965 1.00000
  O18 O 0.10425 0.35460 0.46035 1.00000
  O19 O 0.39575 0.35460 0.96035 1.00000
  O20 O 0.60425 0.64540 0.03965 1.00000
  O21 O 0.52032 0.08372 0.61353 1.00000
  O22 O 0.47968 0.91628 0.38647 1.00000
  O23 O 0.02032 0.91628 0.88647 1.00000
  O24 O 0.97968 0.08372 0.11353 1.00000
  O25 O 0.56324 0.12410 0.89756 1.00000
  O26 O 0.43676 0.87590 0.10244 1.00000
  O27 O 0.06324 0.87590 0.60244 1.00000
  O28 O 0.93676 0.12410 0.39756 1.00000
  O29 O 0.26970 0.68269 0.70634 1.00000
  O30 O 0.73030 0.31731 0.29366 1.00000
  O31 O 0.76970 0.31731 0.79366 1.00000
  O32 O 0.23030 0.68269 0.20634 1.00000
  O33 O 0.55540 0.56036 0.81485 1.00000
  O34 O 0.44460 0.43964 0.18515 1.00000
  O35 O 0.05540 0.43964 0.68515 1.00000
  O36 O 0.94460 0.56036 0.31485 1.00000
  O37 O 0.88669 0.71708 0.73873 1.00000
  O38 O 0.11331 0.28292 0.26127 1.00000
  O39 O 0.38669 0.28292 0.76127 1.00000
  O40 O 0.61331 0.71708 0.23873 1.00000

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