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Rb2HoSnSe5

Alexandria ALEX

Alex-ID: agm005155050 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2HoSnSe5
Alex-ID
agm005155050
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
638.44
ų
Cell a
4.1114
Å
Cell b
10.5178
Å
Cell c
15.0544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HoSnSe5
Rb
4.00 · 22.2%
Ho
2.00 · 11.1%
Sn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-1.0045
eV/atom
Corrected total energy
-74.0204
eV
Raw total energy
-74.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2541
eV
DOS at Fermi level
10.9433
Total magnetisation
1.7046
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

RbSnSe3 RbHoSe2

Computed at

2023-01-19 13:51:58.944396

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: agm005155050).

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 agm005155050
data_agm005155050
_cell_length_a     4.11144
_cell_length_b     10.51775
_cell_length_c     15.05442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.27116
_cell_volume       638.44444
_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 0.86120 0.72241 0.82349 1.00000
  Rb2 Rb 0.12964 0.25927 0.68942 1.00000
  Rb3 Rb 0.13880 0.27759 0.32349 1.00000
  Rb4 Rb 0.87036 0.74073 0.18942 1.00000
  Ho1 Ho 0.79791 0.59582 0.52878 1.00000
  Ho2 Ho 0.20209 0.40418 0.02878 1.00000
  Sn1 Sn 0.56053 0.12105 0.92074 1.00000
  Sn2 Sn 0.43947 0.87895 0.42074 1.00000
  Se1 Se 0.33369 0.66739 0.01078 1.00000
  Se2 Se 0.68273 0.36546 0.88774 1.00000
  Se3 Se 0.49812 0.99624 0.77997 1.00000
  Se4 Se 0.30472 0.60945 0.65175 1.00000
  Se5 Se 0.95078 0.90156 0.53130 1.00000
  Se6 Se 0.66631 0.33261 0.51078 1.00000
  Se7 Se 0.31727 0.63454 0.38774 1.00000
  Se8 Se 0.50188 0.00376 0.27997 1.00000
  Se9 Se 0.69528 0.39055 0.15175 1.00000
  Se10 Se 0.04922 0.09844 0.03130 1.00000
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