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Pr4Se3O2

Alexandria ALEX

Alex-ID: agm005643377 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Se3O2
Alex-ID
agm005643377
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.29
ų
Cell a
4.0600
Å
Cell b
6.9857
Å
Cell c
8.2043
Å
α angle
73.82
°
β angle
75.67
°
γ angle
73.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Se3O2
Pr
4.00 · 44.4%
Se
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-2.5436
eV/atom
Corrected total energy
-62.4161
eV
Raw total energy
-61.0116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1119
eV
DOS at Fermi level
2.5411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

PrSe Pr2SeO2

Computed at

2023-06-27 20:00:22.064825

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: agm005643377).

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 agm005643377
data_agm005643377
_cell_length_a     4.05996
_cell_length_b     6.98575
_cell_length_c     8.20434
_cell_angle_alpha  73.81690
_cell_angle_beta   75.67469
_cell_angle_gamma  73.10682
_cell_volume       210.29041
_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 0.31664 0.26174 0.10498 1.00000
  Pr2 Pr 0.68336 0.73826 0.89502 1.00000
  Pr3 Pr 0.10830 0.18239 0.60102 1.00000
  Pr4 Pr 0.89170 0.81761 0.39898 1.00000
  Se1 Se 0.38573 0.51057 0.71797 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.61427 0.48943 0.28203 1.00000
  O1 O 0.31143 0.00694 0.37020 1.00000
  O2 O 0.68857 0.99306 0.62980 1.00000
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