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Na3La(PrSe3)2

Alexandria ALEX

Alex-ID: agm033658698 · Space group: C2/m (#12)

Basic Information

Formula
Na3La(PrSe3)2
Alex-ID
agm033658698
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.43
ų
Cell a
9.6374
Å
Cell b
9.6374
Å
Cell c
8.6049
Å
α angle
77.78
°
β angle
77.78
°
γ angle
26.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3La(PrSe3)2
Na
3.00 · 25.0%
La
1.00 · 8.3%
Pr
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.6993
eV/atom
Corrected total energy
-59.7871
eV
Raw total energy
-59.7871
eV

Electronic Structure

Indirect band gap
1.9550
eV
Direct band gap
2.0739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

Na3La(PrSe3)2

Computed at

2024-11-15 08:52:45.946688

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: agm033658698).

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 agm033658698
data_agm033658698
_cell_length_a     9.63741
_cell_length_b     9.63741
_cell_length_c     8.60487
_cell_angle_alpha  77.77523
_cell_angle_beta   77.77523
_cell_angle_gamma  26.03724
_cell_volume       342.43487
_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 0.83312 0.83312 0.83396 1.00000
  Na3 Na 0.16688 0.16688 0.16604 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.83273 0.83273 0.33477 1.00000
  Pr2 Pr 0.16727 0.16727 0.66523 1.00000
  Se1 Se 0.33534 0.33534 0.09229 1.00000
  Se2 Se 0.66939 0.66939 0.42306 1.00000
  Se3 Se 0.66466 0.66466 0.90771 1.00000
  Se4 Se 0.00351 0.00351 0.75522 1.00000
  Se5 Se 0.99649 0.99649 0.24478 1.00000
  Se6 Se 0.33061 0.33061 0.57694 1.00000
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