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Rb2CrNiSe4

Alexandria ALEX

Alex-ID: agm017174212 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2CrNiSe4
Alex-ID
agm017174212
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
469.62
ų
Cell a
14.1046
Å
Cell b
12.5442
Å
Cell c
7.5217
Å
α angle
85.44
°
β angle
62.44
°
γ angle
32.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrNiSe4
Rb
4.00 · 25.0%
Cr
2.00 · 12.5%
Ni
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.7523
eV/atom
Corrected total energy
-74.6465
eV
Raw total energy
-74.6464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
6.9769
Total magnetisation
0.1710
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Rb2CrNiSe4

Computed at

2024-11-07 08:09:43.315025

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: agm017174212).

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 agm017174212
data_agm017174212
_cell_length_a     14.10463
_cell_length_b     12.54422
_cell_length_c     7.52169
_cell_angle_alpha  85.44310
_cell_angle_beta   62.44382
_cell_angle_gamma  32.11309
_cell_volume       469.62242
_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 0.32142 0.32142 0.67858 1.00000
  Rb2 Rb 0.67858 0.67858 0.32142 1.00000
  Rb3 Rb 0.92858 0.92858 0.57142 1.00000
  Rb4 Rb 0.57142 0.57142 0.92858 1.00000
  Cr1 Cr 0.25000 0.25000 0.25000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.90795 0.19935 0.28130 1.00000
  Se2 Se 0.61140 0.28130 0.19935 1.00000
  Se3 Se 0.28130 0.61140 0.90795 1.00000
  Se4 Se 0.19935 0.90795 0.61140 1.00000
  Se5 Se 0.34205 0.05065 0.96870 1.00000
  Se6 Se 0.63860 0.96870 0.05065 1.00000
  Se7 Se 0.96870 0.63860 0.34205 1.00000
  Se8 Se 0.05065 0.34205 0.63860 1.00000
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