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RbUMnSe3

Alexandria ALEX

Alex-ID: agm047856863 · Space group: Cmcm (#63)

Basic Information

Formula
RbUMnSe3
Alex-ID
agm047856863
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
351.52
ų
Cell a
8.0056
Å
Cell b
8.0056
Å
Cell c
10.8693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUMnSe3
Rb
2.00 · 16.7%
U
2.00 · 16.7%
Mn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.9822
eV/atom
Corrected total energy
-75.5806
eV
Raw total energy
-75.5805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.4839
Total magnetisation
12.3828
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Rb3(USe3)2 RbU2Se5 Mn MnSe

Computed at

2024-11-10 11:11:22.461003

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: agm047856863).

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 agm047856863
data_agm047856863
_cell_length_a     8.00557
_cell_length_b     8.00557
_cell_length_c     10.86928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.69422
_cell_volume       351.51563
_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 0.74230 0.25770 0.75000 1.00000
  Rb2 Rb 0.25770 0.74230 0.25000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.46703 0.53297 0.75000 1.00000
  Mn2 Mn 0.53297 0.46703 0.25000 1.00000
  Se1 Se 0.37864 0.62136 0.93978 1.00000
  Se2 Se 0.94129 0.05871 0.25000 1.00000
  Se3 Se 0.37864 0.62136 0.56022 1.00000
  Se4 Se 0.05871 0.94129 0.75000 1.00000
  Se5 Se 0.62136 0.37864 0.06022 1.00000
  Se6 Se 0.62136 0.37864 0.43978 1.00000
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