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RbMnF3

Alexandria ALEX

Alex-ID: agm003063232 · Space group: Amm2 (#38)

Basic Information

Formula
RbMnF3
Alex-ID
agm003063232
Elements
3
Sites
5
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
140.17
ų
Cell a
3.3219
Å
Cell b
6.7907
Å
Cell c
6.7907
Å
α angle
113.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnF3
Mn
1.00 · 20.0%
Rb
1.00 · 20.0%
F
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1890
eV/atom
Formation energy
-2.8462
eV/atom
Corrected total energy
-28.6300
eV
Raw total energy
-26.9492
eV

Electronic Structure

Indirect band gap
3.2465
eV
Direct band gap
3.2517
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC3_1495_spg38

Decomposition

RbMnF3

Computed at

2015-09-28 12:42:21

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: agm003063232).

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 agm003063232
data_agm003063232
_cell_length_a     3.32186
_cell_length_b     6.79073
_cell_length_c     6.79073
_cell_angle_alpha  113.78935
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.16897
_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
  Mn1 Mn 0.00000 0.41569 0.58431 1.00000
  Rb1 Rb 0.50000 0.06294 0.93706 1.00000
  F1 F 0.50000 0.27874 0.36894 1.00000
  F2 F 0.50000 0.63106 0.72126 1.00000
  F3 F 0.00000 0.23962 0.76038 1.00000
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