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RbFePCO7

Alexandria ALEX

Alex-ID: agm011345840 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
RbFePCO7
Alex-ID
agm011345840
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
330.15
ų
Cell a
6.4109
Å
Cell b
5.2203
Å
Cell c
10.0254
Å
α angle
79.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFePCO7
Rb
2.00 · 9.1%
Fe
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-2.1572
eV/atom
Corrected total energy
-165.0023
eV
Raw total energy
-149.7042
eV

Electronic Structure

Indirect band gap
0.0199
eV
Direct band gap
0.0212
eV
DOS at Fermi level
9.5660
Total magnetisation
8.2717
μB

Additional Information

Prototype ID

ABCDE7_43_spg4

Decomposition

RbFeP2O7 FePO6 RbFe(CO3)2 RbO12 CO2

Computed at

2024-04-06 21:23:15

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: agm011345840).

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 agm011345840
data_agm011345840
_cell_length_a     6.41088
_cell_length_b     5.22034
_cell_length_c     10.02539
_cell_angle_alpha  79.73975
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.15420
_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 0.78408 0.89938 0.68182 1.00000
  Rb2 Rb 0.28408 0.10062 0.31818 1.00000
  Fe1 Fe 0.27168 0.26704 0.86032 1.00000
  Fe2 Fe 0.77168 0.73296 0.13968 1.00000
  P1 P 0.77119 0.30480 0.93742 1.00000
  P2 P 0.27119 0.69520 0.06258 1.00000
  C1 C 0.27150 0.45456 0.60725 1.00000
  C2 C 0.77150 0.54544 0.39275 1.00000
  O1 O 0.77308 0.44365 0.51632 1.00000
  O2 O 0.27052 0.20506 0.65095 1.00000
  O3 O 0.27075 0.59366 0.70326 1.00000
  O4 O 0.58102 0.27411 0.84681 1.00000
  O5 O 0.96190 0.27463 0.84712 1.00000
  O6 O 0.27081 0.89847 0.93047 1.00000
  O7 O 0.77131 0.58086 0.97537 1.00000
  O8 O 0.27131 0.41914 0.02463 1.00000
  O9 O 0.77081 0.10153 0.06953 1.00000
  O10 O 0.46190 0.72537 0.15288 1.00000
  O11 O 0.08102 0.72589 0.15319 1.00000
  O12 O 0.77075 0.40634 0.29674 1.00000
  O13 O 0.77052 0.79494 0.34905 1.00000
  O14 O 0.27308 0.55635 0.48368 1.00000
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