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Rb3Pr2NdSe6

Alexandria ALEX

Alex-ID: agm033135221 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pr2NdSe6
Alex-ID
agm033135221
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.92
ų
Cell a
10.4718
Å
Cell b
10.4718
Å
Cell c
9.5061
Å
α angle
71.11
°
β angle
108.89
°
γ angle
155.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pr2NdSe6
Rb
3.00 · 25.0%
Pr
2.00 · 16.7%
Nd
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.7286
eV/atom
Corrected total energy
-58.9303
eV
Raw total energy
-58.9303
eV

Electronic Structure

Indirect band gap
1.8939
eV
Direct band gap
2.0288
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Rb4Pr3NdSe8 Rb4PrNd3Se8

Computed at

2024-12-04 11:40:46

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: agm033135221).

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 agm033135221
data_agm033135221
_cell_length_a     10.47178
_cell_length_b     10.47178
_cell_length_c     9.50605
_cell_angle_alpha  71.11172
_cell_angle_beta   108.88828
_cell_angle_gamma  155.75429
_cell_volume       403.92302
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.16687 0.83313 0.33333 1.00000
  Rb3 Rb 0.83313 0.16687 0.66667 1.00000
  Pr1 Pr 0.16632 0.83368 0.83278 1.00000
  Pr2 Pr 0.83368 0.16632 0.16722 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.65533 0.34467 0.60883 1.00000
  Se2 Se 0.32275 0.67725 0.94308 1.00000
  Se3 Se 0.34467 0.65533 0.39117 1.00000
  Se4 Se 0.98983 0.01017 0.27844 1.00000
  Se5 Se 0.01017 0.98983 0.72156 1.00000
  Se6 Se 0.67725 0.32275 0.05692 1.00000
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