RbCrP4(H2O7)2

Alexandria ALEX

Alex-ID: agm006326437 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

RbCrP4(H2O7)2

Alex-ID

agm006326437

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

303.90

Å³

Cell a

5.0938

Cell b

7.9343

Cell c

8.0486

α angle

79.36

β angle

82.31

γ angle

72.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbCrP4(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

-2.3531

eV/atom

Corrected total energy

-171.0788

Raw total energy

-159.2338

Electronic Structure

Indirect band gap

3.3475

Direct band gap

3.3950

DOS at Fermi level

0.0000

Total magnetisation

2.9997

μB

Additional Information

Prototype ID

ABC4D4E14_1_spg2

Decomposition

RbCrP4(H2O7)2

Computed at

2024-04-07 06:52:00

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: agm006326437).

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 agm006326437
data_agm006326437
_cell_length_a     5.09384
_cell_length_b     7.93430
_cell_length_c     8.04863
_cell_angle_alpha  79.35891
_cell_angle_beta   82.30585
_cell_angle_gamma  72.53855
_cell_volume       303.89741
_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
  P1 P 0.31539 0.23355 0.32118 1.00000
  P2 P 0.68461 0.76645 0.67882 1.00000
  P3 P 0.40649 0.59275 0.22950 1.00000
  P4 P 0.59351 0.40725 0.77050 1.00000
  H1 H 0.10717 0.76222 0.41328 1.00000
  H2 H 0.89283 0.23778 0.58672 1.00000
  H3 H 0.68363 0.00187 0.38830 1.00000
  H4 H 0.31637 0.99813 0.61170 1.00000
  O1 O 0.17075 0.27443 0.15884 1.00000
  O2 O 0.82925 0.72557 0.84116 1.00000
  O3 O 0.16899 0.16412 0.48379 1.00000
  O4 O 0.83101 0.83588 0.51621 1.00000
  O5 O 0.23788 0.62469 0.07763 1.00000
  O6 O 0.76212 0.37531 0.92237 1.00000
  O7 O 0.29107 0.41923 0.81435 1.00000
  O8 O 0.70893 0.58077 0.18565 1.00000
  O9 O 0.36989 0.41557 0.35373 1.00000
  O10 O 0.63011 0.58443 0.64627 1.00000
  O11 O 0.28949 0.74723 0.33791 1.00000
  O12 O 0.71051 0.25277 0.66209 1.00000
  O13 O 0.60785 0.09851 0.28922 1.00000
  O14 O 0.39215 0.90149 0.71078 1.00000

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