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Rb2Tb2MnSe6

Alexandria ALEX

Alex-ID: agm004584170 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tb2MnSe6
Alex-ID
agm004584170
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.37
ų
Cell a
6.9623
Å
Cell b
6.9623
Å
Cell c
8.5418
Å
α angle
98.44
°
β angle
98.44
°
γ angle
119.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tb2MnSe6
Rb
2.00 · 18.2%
Tb
2.00 · 18.2%
Mn
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-1.3090
eV/atom
Corrected total energy
-55.7123
eV
Raw total energy
-55.7122
eV

Electronic Structure

Indirect band gap
0.4666
eV
Direct band gap
0.6023
eV
DOS at Fermi level
-0.2028
Total magnetisation
3.0002
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbTbSe2 MnSe2

Computed at

2022-06-24 04:07:28.098031

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: agm004584170).

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 agm004584170
data_agm004584170
_cell_length_a     6.96226
_cell_length_b     6.96226
_cell_length_c     8.54176
_cell_angle_alpha  98.44425
_cell_angle_beta   98.44425
_cell_angle_gamma  119.33249
_cell_volume       345.36576
_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 0.82651 0.17349 0.00000 1.00000
  Rb2 Rb 0.17349 0.82651 0.00000 1.00000
  Tb1 Tb 0.33225 0.66775 0.50000 1.00000
  Tb2 Tb 0.66775 0.33225 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.76761 0.76761 0.68196 1.00000
  Se2 Se 0.06841 0.36710 0.68576 1.00000
  Se3 Se 0.23239 0.23239 0.31804 1.00000
  Se4 Se 0.36710 0.06841 0.68576 1.00000
  Se5 Se 0.93159 0.63290 0.31424 1.00000
  Se6 Se 0.63290 0.93159 0.31424 1.00000
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