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Pr4Nd3ScSe8

Alexandria ALEX

Alex-ID: agm004722983 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Nd3ScSe8
Alex-ID
agm004722983
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
422.78
ų
Cell a
8.4111
Å
Cell b
8.4387
Å
Cell c
8.4101
Å
α angle
119.89
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd3ScSe8
Pr
4.00 · 25.0%
Nd
3.00 · 18.8%
Sc
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-1.7826
eV/atom
Corrected total energy
-96.2307
eV
Raw total energy
-96.2307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.9089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PrNd4Se5 Pr4NdSe5 ScSe

Computed at

2023-02-05 06:18:06.966569

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: agm004722983).

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 agm004722983
data_agm004722983
_cell_length_a     8.41111
_cell_length_b     8.43866
_cell_length_c     8.41006
_cell_angle_alpha  119.88800
_cell_angle_beta   120.00411
_cell_angle_gamma  90.00000
_cell_volume       422.78233
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.23842 0.73646 0.99798 1.00000
  Se2 Se 0.23854 0.73658 0.47708 1.00000
  Se3 Se 0.25107 0.25313 0.50215 1.00000
  Se4 Se 0.75956 0.73646 0.99798 1.00000
  Se5 Se 0.24044 0.26354 0.00202 1.00000
  Se6 Se 0.74893 0.74687 0.49785 1.00000
  Se7 Se 0.76146 0.26342 0.52292 1.00000
  Se8 Se 0.76158 0.26354 0.00202 1.00000
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