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RbMn3Sb5

Alexandria ALEX

Alex-ID: agm072236772 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
RbMn3Sb5
Alex-ID
agm072236772
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
244.54
ų
Cell a
5.4423
Å
Cell b
5.4423
Å
Cell c
9.5334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMn3Sb5
Rb
1.00 · 11.1%
Mn
3.00 · 33.3%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-50.4567
eV
Raw total energy
-50.4567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
2.7856
Total magnetisation
7.7634
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

RbMn3Sb5

Computed at

2024-09-24 14:02:44.238156

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: agm072236772).

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 agm072236772
data_agm072236772
_cell_length_a     5.44230
_cell_length_b     5.44230
_cell_length_c     9.53339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       244.53556
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.66667 0.33333 0.73506 1.00000
  Sb3 Sb 0.33333 0.66667 0.26494 1.00000
  Sb4 Sb 0.33333 0.66667 0.73506 1.00000
  Sb5 Sb 0.66667 0.33333 0.26494 1.00000
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