RbFeP4(H2O7)2

Alexandria ALEX

Alex-ID: agm006325713 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

RbFeP4(H2O7)2

Alex-ID

agm006325713

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

307.88

Å³

Cell a

5.1383

Cell b

7.9564

Cell c

8.0785

α angle

79.35

β angle

81.94

γ angle

72.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbFeP4(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

-2.3066

eV/atom

Corrected total energy

-168.8025

Raw total energy

-156.2375

Electronic Structure

Indirect band gap

2.9395

Direct band gap

2.9429

DOS at Fermi level

0.0000

Total magnetisation

4.9896

μB

Additional Information

Prototype ID

ABC4D4E14_1_spg2

Decomposition

RbFeP4(H2O7)2

Computed at

2024-02-24 12:29:52

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: agm006325713).

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 agm006325713
data_agm006325713
_cell_length_a     5.13832
_cell_length_b     7.95643
_cell_length_c     8.07845
_cell_angle_alpha  79.34967
_cell_angle_beta   81.93969
_cell_angle_gamma  72.24529
_cell_volume       307.87701
_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
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  P1 P 0.39995 0.59180 0.23237 1.00000
  P2 P 0.60005 0.40820 0.76763 1.00000
  P3 P 0.31470 0.23206 0.32172 1.00000
  P4 P 0.68530 0.76794 0.67828 1.00000
  H1 H 0.10490 0.76360 0.41614 1.00000
  H2 H 0.89510 0.23640 0.58386 1.00000
  H3 H 0.31671 0.99714 0.61206 1.00000
  H4 H 0.68329 0.00286 0.38794 1.00000
  O1 O 0.17015 0.16181 0.48405 1.00000
  O2 O 0.82985 0.83819 0.51595 1.00000
  O3 O 0.17162 0.27335 0.16037 1.00000
  O4 O 0.82838 0.72665 0.83963 1.00000
  O5 O 0.22650 0.62618 0.08404 1.00000
  O6 O 0.77350 0.37382 0.91596 1.00000
  O7 O 0.36428 0.41451 0.35523 1.00000
  O8 O 0.63572 0.58549 0.64477 1.00000
  O9 O 0.29974 0.42352 0.81624 1.00000
  O10 O 0.70026 0.57648 0.18376 1.00000
  O11 O 0.28867 0.74495 0.34223 1.00000
  O12 O 0.71133 0.25505 0.65777 1.00000
  O13 O 0.39258 0.90133 0.71093 1.00000
  O14 O 0.60742 0.09867 0.28907 1.00000

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