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RbLuSe4

Alexandria ALEX

Alex-ID: agm075864819 · Space group: P4/nbm (#125)

Basic Information

Formula
RbLuSe4
Alex-ID
agm075864819
Elements
3
Sites
12
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
335.89
ų
Cell a
6.2285
Å
Cell b
6.2285
Å
Cell c
8.6580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLuSe4
Rb
2.00 · 16.7%
Lu
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.1187
eV/atom
Corrected total energy
-52.3268
eV
Raw total energy
-52.3268
eV

Electronic Structure

Indirect band gap
0.4229
eV
Direct band gap
1.3110
eV
DOS at Fermi level
-0.0417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

RbLuSe2 Se

Computed at

2025-01-10 04:08:53

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: agm075864819).

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 agm075864819
data_agm075864819
_cell_length_a     6.22855
_cell_length_b     6.22855
_cell_length_c     8.65802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.88608
_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 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.13857 0.36143 0.80558 1.00000
  Se2 Se 0.63857 0.13857 0.80558 1.00000
  Se3 Se 0.86143 0.63857 0.80558 1.00000
  Se4 Se 0.36143 0.86143 0.80558 1.00000
  Se5 Se 0.13857 0.63857 0.19442 1.00000
  Se6 Se 0.63857 0.86143 0.19442 1.00000
  Se7 Se 0.86143 0.36143 0.19442 1.00000
  Se8 Se 0.36143 0.13857 0.19442 1.00000
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