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Rb3MnSb5

Alexandria ALEX

Alex-ID: agm072822385 · Space group: P1 (#1)

Basic Information

Formula
Rb3MnSb5
Alex-ID
agm072822385
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
354.74
ų
Cell a
7.2680
Å
Cell b
7.4444
Å
Cell c
7.4973
Å
α angle
119.00
°
β angle
90.94
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3MnSb5
Rb
3.00 · 33.3%
Mn
1.00 · 11.1%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.1765
eV/atom
Corrected total energy
-34.2731
eV
Raw total energy
-34.2731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
2.1947
Total magnetisation
3.3463
μB

Additional Information

Prototype ID

AB3C5_1072_spg1

Decomposition

RbSb2 RbMn3Sb5 RbSb

Computed at

2024-09-24 16:41:13.430835

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: agm072822385).

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 agm072822385
data_agm072822385
_cell_length_a     7.26797
_cell_length_b     7.44437
_cell_length_c     7.49728
_cell_angle_alpha  118.99864
_cell_angle_beta   90.93562
_cell_angle_gamma  89.54764
_cell_volume       354.74146
_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 0.82080 0.53554 0.44394 1.00000
  Rb2 Rb 0.29319 0.53822 0.15962 1.00000
  Rb3 Rb 0.51252 0.14093 0.58686 1.00000
  Mn1 Mn 0.87502 0.99213 0.94293 1.00000
  Sb1 Sb 0.51808 0.04902 0.06111 1.00000
  Sb2 Sb 0.20691 0.85910 0.76333 1.00000
  Sb3 Sb 0.73851 0.70786 0.03149 1.00000
  Sb4 Sb 0.03555 0.99456 0.26484 1.00000
  Sb5 Sb 0.99942 0.18264 0.74589 1.00000
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