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Pr2EuSe4

Alexandria ALEX

Alex-ID: agm005268172 · Space group: I-42d (#122)

Basic Information

Formula
Pr2EuSe4
Alex-ID
agm005268172
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
369.84
ų
Cell a
7.8321
Å
Cell b
7.8321
Å
Cell c
7.8321
Å
α angle
109.44
°
β angle
109.44
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2EuSe4
Pr
4.00 · 28.6%
Eu
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9435
eV/atom
Corrected total energy
-94.8182
eV
Raw total energy
-94.8182
eV

Electronic Structure

Indirect band gap
0.3115
eV
Direct band gap
0.3279
eV
DOS at Fermi level
7.0486
Total magnetisation
14.0020
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Pr2EuSe4

Computed at

2022-12-12 10:33:52.630739

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: agm005268172).

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 agm005268172
data_agm005268172
_cell_length_a     7.83214
_cell_length_b     7.83214
_cell_length_c     7.83214
_cell_angle_alpha  109.43931
_cell_angle_beta   109.43931
_cell_angle_gamma  109.53506
_cell_volume       369.84391
_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
  Pr1 Pr 0.50172 0.12500 0.87672 1.00000
  Pr2 Pr 0.87500 0.75172 0.37672 1.00000
  Pr3 Pr 0.24828 0.62500 0.12328 1.00000
  Pr4 Pr 0.37500 0.49828 0.62328 1.00000
  Eu1 Eu 0.75000 0.25000 0.50000 1.00000
  Eu2 Eu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.97793 0.37881 0.24972 1.00000
  Se2 Se 0.47821 0.37909 0.25028 1.00000
  Se3 Se 0.77207 0.52179 0.90088 1.00000
  Se4 Se 0.62119 0.87091 0.59912 1.00000
  Se5 Se 0.12881 0.22793 0.74972 1.00000
  Se6 Se 0.62091 0.87119 0.09912 1.00000
  Se7 Se 0.27179 0.02207 0.40088 1.00000
  Se8 Se 0.12909 0.72821 0.75028 1.00000
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