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PrSeO

Alexandria ALEX

Alex-ID: agm077608859 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
PrSeO
Alex-ID
agm077608859
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
247.66
ų
Cell a
7.4187
Å
Cell b
7.4187
Å
Cell c
6.0428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSeO
Pr
4.00 · 33.3%
Se
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-2.7019
eV/atom
Corrected total energy
-85.3533
eV
Raw total energy
-82.5441
eV

Electronic Structure

Indirect band gap
0.4579
eV
Direct band gap
1.3225
eV
DOS at Fermi level
-0.0709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_87_spg14

Decomposition

Pr4Se3O4 Se

Computed at

2025-01-10 00:59:44

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: agm077608859).

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 agm077608859
data_agm077608859
_cell_length_a     7.41875
_cell_length_b     7.41875
_cell_length_c     6.04279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.86936
_cell_volume       247.66320
_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 0.33280 0.66720 0.00000 1.00000
  Pr2 Pr 0.66720 0.33280 0.00000 1.00000
  Pr3 Pr 0.16720 0.83280 0.50000 1.00000
  Pr4 Pr 0.83280 0.16720 0.50000 1.00000
  Se1 Se 0.64147 0.64147 0.35787 1.00000
  Se2 Se 0.35853 0.35853 0.64213 1.00000
  Se3 Se 0.85853 0.85853 0.85787 1.00000
  Se4 Se 0.14147 0.14147 0.14213 1.00000
  O1 O 0.50588 0.00588 0.25000 1.00000
  O2 O 0.49412 0.99412 0.75000 1.00000
  O3 O 0.99412 0.49412 0.75000 1.00000
  O4 O 0.00588 0.50588 0.25000 1.00000
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