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PrPa3Se4

Alexandria ALEX

Alex-ID: agm006041259 · Space group: Cmmm (#65)

Basic Information

Formula
PrPa3Se4
Alex-ID
agm006041259
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.62
ų
Cell a
3.9564
Å
Cell b
7.2185
Å
Cell c
7.2185
Å
α angle
72.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPa3Se4
Pr
1.00 · 12.5%
Pa
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.3315
eV/atom
Corrected total energy
-57.8944
eV
Raw total energy
-57.8944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.2941
Total magnetisation
1.4084
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

PaSe PrSe

Computed at

2023-10-20 03:11:04

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: agm006041259).

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 agm006041259
data_agm006041259
_cell_length_a     3.95640
_cell_length_b     7.21849
_cell_length_c     7.21847
_cell_angle_alpha  72.50468
_cell_angle_beta   90.00127
_cell_angle_gamma  90.00126
_cell_volume       196.61762
_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 0.49995 0.50010 0.99998 1.00000
  Pa1 Pa 0.49996 0.00014 0.49995 1.00000
  Pa2 Pa 0.99997 0.00012 0.99999 1.00000
  Pa3 Pa 0.99995 0.50009 0.49997 1.00000
  Se1 Se 0.99996 0.75558 0.74450 1.00000
  Se2 Se 0.49990 0.75245 0.25232 1.00000
  Se3 Se 0.99996 0.24466 0.25543 1.00000
  Se4 Se 0.50002 0.24778 0.74763 1.00000
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