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RbEuSiSe4

Alexandria ALEX

Alex-ID: agm077745586 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbEuSiSe4
Alex-ID
agm077745586
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
430.96
ų
Cell a
7.1376
Å
Cell b
6.4687
Å
Cell c
9.7341
Å
α angle
90.00
°
β angle
106.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbEuSiSe4
Rb
2.00 · 14.3%
Eu
2.00 · 14.3%
Si
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.1162
eV/atom
Corrected total energy
-76.8813
eV
Raw total energy
-76.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
25.7219
Total magnetisation
12.8149
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Eu3Se4 Rb2Si2Se5 Se

Computed at

2025-01-10 05:18:37

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: agm077745586).

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 agm077745586
data_agm077745586
_cell_length_a     7.13759
_cell_length_b     6.46869
_cell_length_c     9.73414
_cell_angle_alpha  90.00000
_cell_angle_beta   106.48315
_cell_angle_gamma  90.00000
_cell_volume       430.96297
_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 0.23696 0.25000 0.44361 1.00000
  Rb2 Rb 0.76304 0.75000 0.55639 1.00000
  Eu1 Eu 0.25713 0.25000 0.94870 1.00000
  Eu2 Eu 0.74287 0.75000 0.05130 1.00000
  Si1 Si 0.27060 0.75000 0.17490 1.00000
  Si2 Si 0.72940 0.25000 0.82510 1.00000
  Se1 Se 0.49674 0.99055 0.78056 1.00000
  Se2 Se 0.50326 0.00945 0.21944 1.00000
  Se3 Se 0.50326 0.49055 0.21944 1.00000
  Se4 Se 0.49674 0.50945 0.78056 1.00000
  Se5 Se 0.07944 0.75000 0.32416 1.00000
  Se6 Se 0.92056 0.25000 0.67584 1.00000
  Se7 Se 0.10295 0.75000 0.93798 1.00000
  Se8 Se 0.89705 0.25000 0.06202 1.00000
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