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Pr3NdSe6

Alexandria ALEX

Alex-ID: agm003568751 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr3NdSe6
Alex-ID
agm003568751
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
665.00
ų
Cell a
8.7302
Å
Cell b
8.7302
Å
Cell c
8.7302
Å
α angle
91.12
°
β angle
91.12
°
γ angle
91.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdSe6
Pr
6.00 · 30.0%
Nd
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-1.8445
eV/atom
Corrected total energy
-117.0257
eV
Raw total energy
-117.0257
eV

Electronic Structure

Indirect band gap
2.0919
eV
Direct band gap
2.0919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_430_spg148

Decomposition

PrNdSe3 Pr2Se3

Computed at

2022-04-01 17:31:39.647168

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: agm003568751).

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 agm003568751
data_agm003568751
_cell_length_a     8.73022
_cell_length_b     8.73022
_cell_length_c     8.73022
_cell_angle_alpha  91.11844
_cell_angle_beta   91.11844
_cell_angle_gamma  91.11844
_cell_volume       665.00284
_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
  Pr1 Pr 0.43224 0.92299 0.75336 1.00000
  Pr2 Pr 0.92299 0.75336 0.43224 1.00000
  Pr3 Pr 0.24664 0.56776 0.07701 1.00000
  Pr4 Pr 0.75336 0.43224 0.92299 1.00000
  Pr5 Pr 0.07701 0.24664 0.56776 1.00000
  Pr6 Pr 0.56776 0.07701 0.24664 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.31500 0.90829 0.08095 1.00000
  Se2 Se 0.09171 0.91905 0.68500 1.00000
  Se3 Se 0.59306 0.81925 0.46387 1.00000
  Se4 Se 0.91905 0.68500 0.09171 1.00000
  Se5 Se 0.46387 0.59306 0.81925 1.00000
  Se6 Se 0.18075 0.53613 0.40694 1.00000
  Se7 Se 0.81925 0.46387 0.59306 1.00000
  Se8 Se 0.53613 0.40694 0.18075 1.00000
  Se9 Se 0.08095 0.31500 0.90829 1.00000
  Se10 Se 0.40694 0.18075 0.53613 1.00000
  Se11 Se 0.90829 0.08095 0.31500 1.00000
  Se12 Se 0.68500 0.09171 0.91905 1.00000
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