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RbZnFe2P3(H2O7)2

Alexandria ALEX

Alex-ID: agm006287828 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbZnFe2P3(H2O7)2
Alex-ID
agm006287828
Elements
6
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
617.15
ų
Cell a
8.5673
Å
Cell b
8.5673
Å
Cell c
9.0989
Å
α angle
76.46
°
β angle
76.46
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnFe2P3(H2O7)2
Rb
2.00 · 4.0%
Zn
2.00 · 4.0%
Fe
4.00 · 8.0%
P
6.00 · 12.0%
H
8.00 · 16.0%
O
28.00 · 56.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-2.2010
eV/atom
Corrected total energy
-345.6004
eV
Raw total energy
-315.0043
eV

Electronic Structure

Indirect band gap
2.3916
eV
Direct band gap
2.4083
eV
DOS at Fermi level
0.0000
Total magnetisation
19.8685
μB

Additional Information

Prototype ID

ABC2D3E4F14_0_spg15

Decomposition

RbFeP2O7 FePH2O5 RbFe2P2H5O11 Fe4P3(HO5)3 RbZn2P2HO8

Computed at

2024-11-10 00:29:31.703238

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: agm006287828).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006287828
data_agm006287828
_cell_length_a     8.56729
_cell_length_b     8.56729
_cell_length_c     9.09894
_cell_angle_alpha  76.46250
_cell_angle_beta   76.46250
_cell_angle_gamma  75.31796
_cell_volume       617.15366
_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 0.64044 0.35956 0.25000 1.00000
  Rb2 Rb 0.35956 0.64044 0.75000 1.00000
  Zn1 Zn 0.72148 0.27852 0.75000 1.00000
  Zn2 Zn 0.27852 0.72148 0.25000 1.00000
  Fe1 Fe 0.75382 0.90150 0.56884 1.00000
  Fe2 Fe 0.09850 0.24618 0.93116 1.00000
  Fe3 Fe 0.24618 0.09850 0.43116 1.00000
  Fe4 Fe 0.90150 0.75382 0.06884 1.00000
  P1 P 0.83549 0.57996 0.82195 1.00000
  P2 P 0.42004 0.16451 0.67805 1.00000
  P3 P 0.16451 0.42004 0.17805 1.00000
  P4 P 0.57996 0.83549 0.32195 1.00000
  P5 P 0.00499 0.99501 0.25000 1.00000
  P6 P 0.99501 0.00499 0.75000 1.00000
  H1 H 0.77782 0.52211 0.49693 1.00000
  H2 H 0.47789 0.22218 0.00307 1.00000
  H3 H 0.22218 0.47789 0.50307 1.00000
  H4 H 0.52211 0.77782 0.99693 1.00000
  H5 H 0.92102 0.37340 0.45112 1.00000
  H6 H 0.62660 0.07898 0.04888 1.00000
  H7 H 0.07898 0.62660 0.54888 1.00000
  H8 H 0.37340 0.92102 0.95112 1.00000
  O1 O 0.67940 0.76704 0.45467 1.00000
  O2 O 0.23296 0.32060 0.04533 1.00000
  O3 O 0.32060 0.23296 0.54533 1.00000
  O4 O 0.76704 0.67940 0.95467 1.00000
  O5 O 0.87895 0.69829 0.66525 1.00000
  O6 O 0.30171 0.12105 0.83475 1.00000
  O7 O 0.12105 0.30171 0.33475 1.00000
  O8 O 0.69829 0.87895 0.16525 1.00000
  O9 O 0.53445 0.99642 0.65410 1.00000
  O10 O 0.00358 0.46555 0.84590 1.00000
  O11 O 0.46555 0.00358 0.34590 1.00000
  O12 O 0.99642 0.53445 0.15410 1.00000
  O13 O 0.85733 0.02532 0.38213 1.00000
  O14 O 0.97468 0.14267 0.11787 1.00000
  O15 O 0.14267 0.97468 0.61787 1.00000
  O16 O 0.02532 0.85733 0.88213 1.00000
  O17 O 0.82869 0.02775 0.69743 1.00000
  O18 O 0.97225 0.17131 0.80257 1.00000
  O19 O 0.17131 0.97225 0.30257 1.00000
  O20 O 0.02775 0.82869 0.19743 1.00000
  O21 O 0.50945 0.29597 0.68406 1.00000
  O22 O 0.70403 0.49055 0.81594 1.00000
  O23 O 0.49055 0.70403 0.31594 1.00000
  O24 O 0.29597 0.50945 0.18406 1.00000
  O25 O 0.80677 0.40152 0.50727 1.00000
  O26 O 0.59848 0.19323 0.99273 1.00000
  O27 O 0.19323 0.59848 0.49273 1.00000
  O28 O 0.40152 0.80677 0.00727 1.00000
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