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Rb2NaCuSe2

Alexandria ALEX

Alex-ID: agm004755345 · Space group: Ibam (#72)

Basic Information

Formula
Rb2NaCuSe2
Alex-ID
agm004755345
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
342.70
ų
Cell a
6.7237
Å
Cell b
6.6454
Å
Cell c
9.0093
Å
α angle
111.64
°
β angle
111.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaCuSe2
Rb
4.00 · 33.3%
Na
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.7955
eV/atom
Corrected total energy
-38.3368
eV
Raw total energy
-38.3367
eV

Electronic Structure

Indirect band gap
0.6931
eV
Direct band gap
0.7033
eV
DOS at Fermi level
-0.3086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_333_spg72

Decomposition

RbNaSe RbCuSe

Computed at

2022-07-11 11:11:36.801623

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: agm004755345).

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 agm004755345
data_agm004755345
_cell_length_a     6.72366
_cell_length_b     6.64543
_cell_length_c     9.00928
_cell_angle_alpha  111.64225
_cell_angle_beta   111.91012
_cell_angle_gamma  90.00000
_cell_volume       342.69567
_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 0.42216 0.16891 0.33782 1.00000
  Rb2 Rb 0.57784 0.83109 0.66218 1.00000
  Rb3 Rb 0.08434 0.33109 0.66218 1.00000
  Rb4 Rb 0.91566 0.66891 0.33782 1.00000
  Na1 Na 0.00000 0.75000 0.00000 1.00000
  Na2 Na 0.00000 0.25000 0.00000 1.00000
  Cu1 Cu 0.50000 0.75000 0.00000 1.00000
  Cu2 Cu 0.50000 0.25000 0.00000 1.00000
  Se1 Se 0.80894 0.09222 0.18443 1.00000
  Se2 Se 0.37550 0.59222 0.18443 1.00000
  Se3 Se 0.62450 0.40778 0.81557 1.00000
  Se4 Se 0.19106 0.90778 0.81557 1.00000
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