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Rb(CeSe2)3

Alexandria ALEX

Alex-ID: agm006006136 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb(CeSe2)3
Alex-ID
agm006006136
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
680.21
ų
Cell a
4.3274
Å
Cell b
12.4933
Å
Cell c
13.1553
Å
α angle
106.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CeSe2)3
Rb
2.00 · 10.0%
Ce
6.00 · 30.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-1.6196
eV/atom
Corrected total energy
-111.8174
eV
Raw total energy
-111.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
18.2815
Total magnetisation
-0.4311
μB

Additional Information

Prototype ID

AB3C6_1362_spg11

Decomposition

Rb2(CeSe2)3 CeSe2

Computed at

2023-09-22 04:08:58

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: agm006006136).

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 agm006006136
data_agm006006136
_cell_length_a     4.32745
_cell_length_b     12.49332
_cell_length_c     13.15533
_cell_angle_alpha  106.98525
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       680.20821
_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 0.75000 0.64450 0.93219 1.00000
  Rb2 Rb 0.25000 0.35550 0.06781 1.00000
  Ce1 Ce 0.75000 0.33871 0.44765 1.00000
  Ce2 Ce 0.25000 0.66129 0.55235 1.00000
  Ce3 Ce 0.75000 0.73701 0.29199 1.00000
  Ce4 Ce 0.25000 0.26299 0.70801 1.00000
  Ce5 Ce 0.75000 0.96431 0.84830 1.00000
  Ce6 Ce 0.25000 0.03569 0.15170 1.00000
  Se1 Se 0.75000 0.17806 0.56053 1.00000
  Se2 Se 0.25000 0.82194 0.43947 1.00000
  Se3 Se 0.75000 0.12855 0.05393 1.00000
  Se4 Se 0.25000 0.87145 0.94607 1.00000
  Se5 Se 0.75000 0.73861 0.69872 1.00000
  Se6 Se 0.25000 0.26139 0.30128 1.00000
  Se7 Se 0.75000 0.55752 0.40160 1.00000
  Se8 Se 0.25000 0.44248 0.59840 1.00000
  Se9 Se 0.75000 0.35477 0.84898 1.00000
  Se10 Se 0.25000 0.64523 0.15102 1.00000
  Se11 Se 0.75000 0.94999 0.24648 1.00000
  Se12 Se 0.25000 0.05001 0.75352 1.00000
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