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La2PrSe4

Alexandria ALEX

Alex-ID: agm041069211 · Space group: I-42d (#122)

Basic Information

Formula
La2PrSe4
Alex-ID
agm041069211
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
373.34
ų
Cell a
7.8573
Å
Cell b
7.8573
Å
Cell c
7.8573
Å
α angle
109.00
°
β angle
109.00
°
γ angle
110.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrSe4
La
4.00 · 28.6%
Pr
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.9699
eV/atom
Corrected total energy
-84.7808
eV
Raw total energy
-84.7808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Pr5Se6 LaPr2Se3 La2Se3

Computed at

2025-03-13 00:17:43

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: agm041069211).

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 agm041069211
data_agm041069211
_cell_length_a     7.85726
_cell_length_b     7.85726
_cell_length_c     7.85726
_cell_angle_alpha  108.99505
_cell_angle_beta   108.99505
_cell_angle_gamma  110.42783
_cell_volume       373.33652
_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 0.73747 0.62500 0.61247 1.00000
  La2 La 0.87500 0.26253 0.88753 1.00000
  La3 La 0.01253 0.12500 0.38753 1.00000
  La4 La 0.37500 0.98747 0.11247 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.62192 0.87635 0.39847 1.00000
  Se2 Se 0.77655 0.37808 0.25443 1.00000
  Se3 Se 0.97345 0.72788 0.10153 1.00000
  Se4 Se 0.12808 0.02655 0.75443 1.00000
  Se5 Se 0.27212 0.37365 0.24557 1.00000
  Se6 Se 0.12365 0.52212 0.74557 1.00000
  Se7 Se 0.47788 0.22345 0.60153 1.00000
  Se8 Se 0.62635 0.87192 0.89847 1.00000
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