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Rb2NaCrSe4

Alexandria ALEX

Alex-ID: agm004769409 · Space group: Fddd (#70)

Basic Information

Formula
Rb2NaCrSe4
Alex-ID
agm004769409
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
552.60
ų
Cell a
6.5521
Å
Cell b
7.5622
Å
Cell c
12.8006
Å
α angle
83.63
°
β angle
75.17
°
γ angle
64.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaCrSe4
Rb
4.00 · 25.0%
Na
2.00 · 12.5%
Cr
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.7884
eV/atom
Corrected total energy
-66.2937
eV
Raw total energy
-66.2937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
8.2814
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Rb2Se3 Rb3CrSe4 NaCrSe2 Na2Se

Computed at

2023-01-26 15:50:33.089825

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: agm004769409).

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 agm004769409
data_agm004769409
_cell_length_a     6.55205
_cell_length_b     7.56221
_cell_length_c     12.80063
_cell_angle_alpha  83.63452
_cell_angle_beta   75.17148
_cell_angle_gamma  64.32855
_cell_volume       552.60368
_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 0.18135 0.00000 0.63729 1.00000
  Rb2 Rb 0.81865 1.00000 0.36271 1.00000
  Rb3 Rb 0.56865 0.50000 0.86271 1.00000
  Rb4 Rb 0.93135 0.50000 0.13729 1.00000
  Na1 Na 0.75000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.25000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.35299 0.80161 0.10906 1.00000
  Se2 Se 0.26366 0.19839 0.89094 1.00000
  Se3 Se 0.84540 0.80161 0.89094 1.00000
  Se4 Se 0.53795 0.19839 0.10906 1.00000
  Se5 Se 0.39701 0.69839 0.39094 1.00000
  Se6 Se 0.48634 0.30161 0.60906 1.00000
  Se7 Se 0.90460 0.69839 0.60906 1.00000
  Se8 Se 0.21205 0.30161 0.39094 1.00000
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