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Na3La2PrSe6

Alexandria ALEX

Alex-ID: agm048012729 · Space group: C2/m (#12)

Basic Information

Formula
Na3La2PrSe6
Alex-ID
agm048012729
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.87
ų
Cell a
7.5562
Å
Cell b
7.5562
Å
Cell c
7.4163
Å
α angle
80.22
°
β angle
99.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3La2PrSe6
Na
3.00 · 25.0%
La
2.00 · 16.7%
Pr
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7267
eV/atom
Corrected total energy
-60.2599
eV
Raw total energy
-60.2599
eV

Electronic Structure

Indirect band gap
2.1438
eV
Direct band gap
2.2809
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_570_spg8

Decomposition

Na3La2PrSe6

Computed at

2025-01-15 03:07:41

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: agm048012729).

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 agm048012729
data_agm048012729
_cell_length_a     7.55615
_cell_length_b     7.55615
_cell_length_c     7.41630
_cell_angle_alpha  80.21912
_cell_angle_beta   99.78088
_cell_angle_gamma  59.99555
_cell_volume       344.87397
_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 0.16633 0.16633 0.00000 1.00000
  Na2 Na 0.83367 0.83367 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  La1 La 0.33334 0.33334 0.50000 1.00000
  La2 La 0.66666 0.66666 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.41079 0.92070 0.73779 1.00000
  Se2 Se 0.25227 0.74773 0.26273 1.00000
  Se3 Se 0.58921 0.07930 0.26221 1.00000
  Se4 Se 0.07930 0.58921 0.73779 1.00000
  Se5 Se 0.74773 0.25227 0.73727 1.00000
  Se6 Se 0.92070 0.41079 0.26221 1.00000
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