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Ce2Pr2Se3O4

Alexandria ALEX

Alex-ID: agm024947527 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2Pr2Se3O4
Alex-ID
agm024947527
Elements
4
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
448.79
ų
Cell a
4.0867
Å
Cell b
7.1107
Å
Cell c
15.4440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr2Se3O4
Ce
4.00 · 18.2%
Pr
4.00 · 18.2%
Se
6.00 · 27.3%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-2.9758
eV/atom
Corrected total energy
-168.9486
eV
Raw total energy
-163.3302
eV

Electronic Structure

Indirect band gap
0.4299
eV
Direct band gap
0.4620
eV
DOS at Fermi level
-2.0085
Total magnetisation
0.6051
μB

Additional Information

Prototype ID

A2B2C3D4_67_spg55

Decomposition

Ce2Pr2Se3O4

Computed at

2024-12-23 03:28:27

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: agm024947527).

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 agm024947527
data_agm024947527
_cell_length_a     4.08670
_cell_length_b     7.11067
_cell_length_c     15.44397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.78871
_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
  Ce1 Ce 0.50000 0.69797 0.64439 1.00000
  Ce2 Ce 0.50000 0.30203 0.35561 1.00000
  Ce3 Ce 0.50000 0.19797 0.85561 1.00000
  Ce4 Ce 0.50000 0.80203 0.14439 1.00000
  Pr1 Pr 0.00000 0.78717 0.92072 1.00000
  Pr2 Pr 0.00000 0.21283 0.07928 1.00000
  Pr3 Pr 0.00000 0.28717 0.57928 1.00000
  Pr4 Pr 0.00000 0.71283 0.42072 1.00000
  Se1 Se 0.00000 0.49107 0.77745 1.00000
  Se2 Se 0.00000 0.50893 0.22255 1.00000
  Se3 Se 0.00000 0.99107 0.72255 1.00000
  Se4 Se 0.00000 0.00893 0.27745 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
  Se6 Se 0.50000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.91185 0.88653 1.00000
  O2 O 0.50000 0.08815 0.11347 1.00000
  O3 O 0.50000 0.41185 0.61347 1.00000
  O4 O 0.50000 0.58815 0.38653 1.00000
  O5 O 0.00000 0.65173 0.57481 1.00000
  O6 O 0.00000 0.34827 0.42519 1.00000
  O7 O 0.00000 0.15173 0.92519 1.00000
  O8 O 0.00000 0.84827 0.07481 1.00000
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