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RbEr2Nb(FeO5)2

Alexandria ALEX

Alex-ID: agm011104591 · Space group: Pm (#6)

Basic Information

Formula
RbEr2Nb(FeO5)2
Alex-ID
agm011104591
Elements
5
Sites
16
Space group
Pm (#6)
Crystal system
monoclinic
Volume
237.84
ų
Cell a
3.7892
Å
Cell b
3.9228
Å
Cell c
16.0110
Å
α angle
87.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbEr2Nb(FeO5)2
Rb
1.00 · 6.3%
Er
2.00 · 12.5%
Nb
1.00 · 6.3%
Fe
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
-2.6251
eV/atom
Corrected total energy
-128.6723
eV
Raw total energy
-116.1834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
3.6480
Total magnetisation
7.9892
μB

Additional Information

Prototype ID

ABC2D2E10_42_spg6

Decomposition

ErFeO3 ErNbO4 Rb3ErNb2O8 RbO4 Fe2O3

Computed at

2024-07-19 08:16:46.575538

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: agm011104591).

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 agm011104591
data_agm011104591
_cell_length_a     3.78922
_cell_length_b     3.92281
_cell_length_c     16.01101
_cell_angle_alpha  87.93949
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.83984
_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 0.50000 0.91121 0.52177 1.00000
  Er1 Er 0.50000 0.86725 0.82226 1.00000
  Er2 Er 0.50000 0.38726 0.12528 1.00000
  Nb1 Nb 0.00000 0.78764 0.27732 1.00000
  Fe1 Fe 0.00000 0.84243 0.01069 1.00000
  Fe2 Fe 0.00000 0.38415 0.70160 1.00000
  O1 O 0.00000 0.86285 0.89499 1.00000
  O2 O 0.00000 0.76408 0.12925 1.00000
  O3 O 0.00000 0.88033 0.72856 1.00000
  O4 O 0.50000 0.37584 0.76186 1.00000
  O5 O 0.00000 0.26879 0.24184 1.00000
  O6 O 0.50000 0.73346 0.24258 1.00000
  O7 O 0.00000 0.39966 0.59317 1.00000
  O8 O 0.00000 0.77896 0.38894 1.00000
  O9 O 0.00000 0.31896 0.03722 1.00000
  O10 O 0.50000 0.82413 0.02267 1.00000
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