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RbCdNiSe2

Alexandria ALEX

Alex-ID: agm002297484 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
RbCdNiSe2
Alex-ID
agm002297484
Elements
4
Sites
10
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
284.10
ų
Cell a
5.8374
Å
Cell b
6.6418
Å
Cell c
8.0477
Å
α angle
114.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdNiSe2
Ni
2.00 · 20.0%
Se
4.00 · 40.0%
Rb
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2097
eV/atom
Formation energy
-0.4901
eV/atom
Corrected total energy
-34.2132
eV
Raw total energy
-34.2132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
10.0911
Total magnetisation
2.0087
μB

Additional Information

Prototype ID

ABCD2_42_spg67

Decomposition

Rb2Cd3Se4 Rb2Ni3Se4 Ni

Computed at

2019-01-08 20:16:07

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: agm002297484).

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 agm002297484
data_agm002297484
_cell_length_a     5.83738
_cell_length_b     6.64184
_cell_length_c     8.04772
_cell_angle_alpha  114.42373
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.09586
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.73816 0.88597 0.77170 1.00000
  Se2 Se 0.73816 0.61403 0.22830 1.00000
  Se3 Se 0.26184 0.38597 0.77170 1.00000
  Se4 Se 0.26184 0.11403 0.22830 1.00000
  Rb1 Rb 0.24419 0.75000 0.50000 1.00000
  Rb2 Rb 0.75581 0.25000 0.50000 1.00000
  Cd1 Cd 0.50060 0.75000 0.00000 1.00000
  Cd2 Cd 0.49940 0.25000 0.00000 1.00000
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