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Na4La3PrSe8

Alexandria ALEX

Alex-ID: agm045642155 · Space group: R-3m (#166)

Basic Information

Formula
Na4La3PrSe8
Alex-ID
agm045642155
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
460.60
ų
Cell a
8.6031
Å
Cell b
8.6031
Å
Cell c
8.6031
Å
α angle
61.02
°
β angle
61.02
°
γ angle
61.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4La3PrSe8
Na
4.00 · 25.0%
La
3.00 · 18.8%
Pr
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.7332
eV/atom
Corrected total energy
-80.4977
eV
Raw total energy
-80.4977
eV

Electronic Structure

Indirect band gap
2.0955
eV
Direct band gap
2.1274
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Na3La2PrSe6 NaLaSe2

Computed at

2025-02-07 10:00:35

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: agm045642155).

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 agm045642155
data_agm045642155
_cell_length_a     8.60307
_cell_length_b     8.60307
_cell_length_c     8.60307
_cell_angle_alpha  61.02108
_cell_angle_beta   61.02108
_cell_angle_gamma  61.02108
_cell_volume       460.59594
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74761 0.24496 0.24496 1.00000
  Se2 Se 0.24496 0.74761 0.24496 1.00000
  Se3 Se 0.25413 0.25413 0.25413 1.00000
  Se4 Se 0.24496 0.24496 0.74761 1.00000
  Se5 Se 0.75504 0.75504 0.25239 1.00000
  Se6 Se 0.74587 0.74587 0.74587 1.00000
  Se7 Se 0.75504 0.25239 0.75504 1.00000
  Se8 Se 0.25239 0.75504 0.75504 1.00000
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