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La2PrSe3

Alexandria ALEX

Alex-ID: agm077680902 · Space group: P6_3/mmc (#194)

Basic Information

Formula
La2PrSe3
Alex-ID
agm077680902
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
337.37
ų
Cell a
4.2623
Å
Cell b
4.2623
Å
Cell c
21.4434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrSe3
La
4.00 · 33.3%
Pr
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.9362
eV/atom
Corrected total energy
-73.4557
eV
Raw total energy
-73.4557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

La2PrSe3

Computed at

2025-01-10 03:44:57

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: agm077680902).

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 agm077680902
data_agm077680902
_cell_length_a     4.26228
_cell_length_b     4.26228
_cell_length_c     21.44341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.37197
_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
  La1 La 0.33333 0.66667 0.58313 1.00000
  La2 La 0.66667 0.33333 0.41687 1.00000
  La3 La 0.66667 0.33333 0.08313 1.00000
  La4 La 0.33333 0.66667 0.91687 1.00000
  Pr1 Pr 0.00000 0.00000 0.25000 1.00000
  Pr2 Pr 0.00000 0.00000 0.75000 1.00000
  Se1 Se 0.33333 0.66667 0.33374 1.00000
  Se2 Se 0.66667 0.33333 0.66626 1.00000
  Se3 Se 0.66667 0.33333 0.83374 1.00000
  Se4 Se 0.33333 0.66667 0.16626 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
  Se6 Se 0.00000 0.00000 0.50000 1.00000
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