Rb2MgNi2(H6O7)2

Alexandria ALEX

Alex-ID: agm006292121 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Rb2MgNi2(H6O7)2

Alex-ID

agm006292121

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

757.29

Å³

Cell a

12.6978

Cell b

6.5096

Cell c

9.4084

α angle

76.85

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2MgNi2(H6O7)2

4.00 · 6.5%

2.00 · 3.2%

4.00 · 6.5%

24.00 · 38.7%

28.00 · 45.2%

Energy & Stability

Energy above hull

0.2617

eV/atom

Formation energy

-1.1484

eV/atom

Corrected total energy

-317.9764

Raw total energy

-289.6562

Electronic Structure

Indirect band gap

0.3207

Direct band gap

0.3432

DOS at Fermi level

3.4914

Total magnetisation

24.0219

μB

Additional Information

Prototype ID

AB2C2D12E14_0_spg14

Decomposition

MgNi2O3 RbH3O2 RbO4 H2O

Computed at

2024-06-04 08:54:03.211499

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: agm006292121).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006292121
data_agm006292121
_cell_length_a     12.69784
_cell_length_b     6.50961
_cell_length_c     9.40839
_cell_angle_alpha  76.85204
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       757.29281
_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 0.16354 0.17441 0.13483 1.00000
  Rb2 Rb 0.83646 0.82559 0.86517 1.00000
  Rb3 Rb 0.66354 0.82559 0.36517 1.00000
  Rb4 Rb 0.33646 0.17441 0.63483 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.85813 0.23215 0.09598 1.00000
  Ni2 Ni 0.14187 0.76785 0.90402 1.00000
  Ni3 Ni 0.35813 0.76785 0.40402 1.00000
  Ni4 Ni 0.64187 0.23215 0.59598 1.00000
  H1 H 0.60448 0.41393 0.25731 1.00000
  H2 H 0.39552 0.58607 0.74269 1.00000
  H3 H 0.10448 0.58607 0.24269 1.00000
  H4 H 0.89552 0.41393 0.75731 1.00000
  H5 H 0.42224 0.18336 0.21462 1.00000
  H6 H 0.57776 0.81664 0.78538 1.00000
  H7 H 0.92224 0.81664 0.28538 1.00000
  H8 H 0.07776 0.18336 0.71462 1.00000
  H9 H 0.69190 0.50734 0.13840 1.00000
  H10 H 0.30810 0.49266 0.86160 1.00000
  H11 H 0.19190 0.49266 0.36160 1.00000
  H12 H 0.80810 0.50734 0.63840 1.00000
  H13 H 0.63211 0.16751 0.01805 1.00000
  H14 H 0.36789 0.83249 0.98195 1.00000
  H15 H 0.13211 0.83249 0.48195 1.00000
  H16 H 0.86789 0.16751 0.51805 1.00000
  H17 H 0.87648 0.59965 0.25361 1.00000
  H18 H 0.12352 0.40035 0.74639 1.00000
  H19 H 0.37648 0.40035 0.24639 1.00000
  H20 H 0.62352 0.59965 0.75361 1.00000
  H21 H 0.94793 0.16690 0.38611 1.00000
  H22 H 0.05207 0.83310 0.61389 1.00000
  H23 H 0.44793 0.83310 0.11389 1.00000
  H24 H 0.55207 0.16690 0.88611 1.00000
  O1 O 0.94354 0.08840 0.22815 1.00000
  O2 O 0.05646 0.91160 0.77185 1.00000
  O3 O 0.44354 0.91160 0.27185 1.00000
  O4 O 0.55646 0.08840 0.72815 1.00000
  O5 O 0.59026 0.24364 0.41648 1.00000
  O6 O 0.40974 0.75636 0.58352 1.00000
  O7 O 0.09026 0.75636 0.08352 1.00000
  O8 O 0.90974 0.24364 0.91648 1.00000
  O9 O 0.89884 0.67056 0.33268 1.00000
  O10 O 0.10116 0.32944 0.66732 1.00000
  O11 O 0.39884 0.32944 0.16732 1.00000
  O12 O 0.60116 0.67056 0.83268 1.00000
  O13 O 0.82479 0.47860 0.12461 1.00000
  O14 O 0.17521 0.52140 0.87539 1.00000
  O15 O 0.32479 0.52140 0.37539 1.00000
  O16 O 0.67521 0.47860 0.62461 1.00000
  O17 O 0.61543 0.51845 0.16182 1.00000
  O18 O 0.38457 0.48155 0.83818 1.00000
  O19 O 0.11543 0.48155 0.33818 1.00000
  O20 O 0.88457 0.51845 0.66182 1.00000
  O21 O 0.93755 0.22167 0.47606 1.00000
  O22 O 0.06245 0.77833 0.52394 1.00000
  O23 O 0.43755 0.77833 0.02394 1.00000
  O24 O 0.56245 0.22167 0.97606 1.00000
  O25 O 0.74778 0.06941 0.08207 1.00000
  O26 O 0.25222 0.93059 0.91793 1.00000
  O27 O 0.24778 0.93059 0.41793 1.00000
  O28 O 0.75222 0.06941 0.58207 1.00000

Get direct link