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La2PrNdSe4

Alexandria ALEX

Alex-ID: agm033333271 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2PrNdSe4
Alex-ID
agm033333271
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.96
ų
Cell a
7.4149
Å
Cell b
7.4149
Å
Cell c
7.4149
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrNdSe4
La
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.9190
eV/atom
Corrected total energy
-48.7257
eV
Raw total energy
-48.7257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

La2PrSe3 La2Nd3Se5 LaPr2Se3

Computed at

2025-03-02 02:59:03

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: agm033333271).

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 agm033333271
data_agm033333271
_cell_length_a     7.41494
_cell_length_b     7.41494
_cell_length_c     7.41494
_cell_angle_alpha  131.80405
_cell_angle_beta   131.80405
_cell_angle_gamma  70.53868
_cell_volume       221.95516
_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 0.75000 0.25000 0.50000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.24896 0.24896 0.00000 1.00000
  Se4 Se 0.75104 0.75104 0.00000 1.00000
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