RbCrAs4(H2O7)2

Alexandria ALEX

Alex-ID: agm006326445 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

RbCrAs4(H2O7)2

Alex-ID

agm006326445

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

331.65

Å³

Cell a

5.2420

Cell b

8.1756

Cell c

8.2063

α angle

81.44

β angle

83.47

γ angle

72.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbCrAs4(H2O7)2

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.7281

eV/atom

Corrected total energy

-153.0383

Raw total energy

-141.1933

Electronic Structure

Indirect band gap

2.8562

Direct band gap

3.0731

DOS at Fermi level

0.0000

Total magnetisation

2.9998

μB

Additional Information

Prototype ID

ABC4D4E14_1_spg2

Decomposition

RbCrAs4(H2O7)2

Computed at

2024-04-22 07:11:28.983946

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: agm006326445).

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 agm006326445
data_agm006326445
_cell_length_a     5.24199
_cell_length_b     8.17560
_cell_length_c     8.20630
_cell_angle_alpha  81.44036
_cell_angle_beta   83.47284
_cell_angle_gamma  72.99145
_cell_volume       331.64787
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  As1 As 0.31292 0.23309 0.32220 1.00000
  As2 As 0.68708 0.76691 0.67780 1.00000
  As3 As 0.42073 0.59931 0.22817 1.00000
  As4 As 0.57927 0.40069 0.77183 1.00000
  H1 H 0.12134 0.78221 0.40682 1.00000
  H2 H 0.87866 0.21779 0.59318 1.00000
  H3 H 0.69289 0.00448 0.38643 1.00000
  H4 H 0.30711 0.99552 0.61357 1.00000
  O1 O 0.17798 0.27487 0.13720 1.00000
  O2 O 0.82202 0.72513 0.86280 1.00000
  O3 O 0.15414 0.15336 0.49080 1.00000
  O4 O 0.84586 0.84664 0.50920 1.00000
  O5 O 0.24841 0.62623 0.05770 1.00000
  O6 O 0.75159 0.37377 0.94230 1.00000
  O7 O 0.24942 0.41842 0.80487 1.00000
  O8 O 0.75058 0.58158 0.19513 1.00000
  O9 O 0.35947 0.42797 0.37480 1.00000
  O10 O 0.64053 0.57203 0.62520 1.00000
  O11 O 0.29141 0.78070 0.33109 1.00000
  O12 O 0.70859 0.21930 0.66891 1.00000
  O13 O 0.63148 0.09417 0.28677 1.00000
  O14 O 0.36852 0.90583 0.71323 1.00000

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