Rb2MgCr4(HO4)4

Alexandria ALEX

Alex-ID: agm006302005 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2MgCr4(HO4)4

Alex-ID

agm006302005

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

413.92

Å³

Cell a

7.6914

Cell b

7.7626

Cell c

7.9328

α angle

118.58

β angle

91.17

γ angle

94.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2MgCr4(HO4)4

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0153

eV/atom

Formation energy

-1.8311

eV/atom

Corrected total energy

-183.7520

Raw total energy

-164.4634

Electronic Structure

Indirect band gap

2.7253

Direct band gap

2.7656

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_10_spg2

Decomposition

MgCrO4 RbCr3O8 Rb2MgCr2(H2O5)2 RbO12 CrHO2

Computed at

2025-02-05 10:32:26

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: agm006302005).

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 agm006302005
data_agm006302005
_cell_length_a     7.69141
_cell_length_b     7.76256
_cell_length_c     7.93283
_cell_angle_alpha  118.57716
_cell_angle_beta   91.16973
_cell_angle_gamma  94.28222
_cell_volume       413.91528
_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 0.15340 0.23375 0.74034 1.00000
  Rb2 Rb 0.84660 0.76625 0.25966 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.34408 0.73977 0.49475 1.00000
  Cr2 Cr 0.65592 0.26023 0.50525 1.00000
  Cr3 Cr 0.14623 0.29932 0.24222 1.00000
  Cr4 Cr 0.85377 0.70068 0.75778 1.00000
  H1 H 0.78199 0.24351 0.03085 1.00000
  H2 H 0.69163 0.17024 0.82559 1.00000
  H3 H 0.30837 0.82976 0.17441 1.00000
  H4 H 0.21801 0.75649 0.96915 1.00000
  O1 O 0.06335 0.14189 0.30439 1.00000
  O2 O 0.93665 0.85811 0.69561 1.00000
  O3 O 0.66710 0.19537 0.95731 1.00000
  O4 O 0.76327 0.15743 0.60916 1.00000
  O5 O 0.78043 0.48004 0.54325 1.00000
  O6 O 0.62540 0.10675 0.27171 1.00000
  O7 O 0.47182 0.31540 0.60178 1.00000
  O8 O 0.23673 0.84257 0.39084 1.00000
  O9 O 0.21957 0.51996 0.45675 1.00000
  O10 O 0.31097 0.21331 0.10546 1.00000
  O11 O 0.37460 0.89325 0.72829 1.00000
  O12 O 0.00147 0.65120 0.87774 1.00000
  O13 O 0.99853 0.34880 0.12226 1.00000
  O14 O 0.33290 0.80463 0.04269 1.00000
  O15 O 0.52818 0.68460 0.39822 1.00000
  O16 O 0.68903 0.78669 0.89454 1.00000

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