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PrCu(SeO4)2

Alexandria ALEX

Alex-ID: agm019544154 · Space group: P-1 (#2)

Basic Information

Formula
PrCu(SeO4)2
Alex-ID
agm019544154
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.75
ų
Cell a
4.6376
Å
Cell b
5.7893
Å
Cell c
8.7328
Å
α angle
92.75
°
β angle
103.16
°
γ angle
112.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCu(SeO4)2
Pr
1.00 · 8.3%
Cu
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-1.6626
eV/atom
Corrected total energy
-75.5417
eV
Raw total energy
-69.9234
eV

Electronic Structure

Indirect band gap
1.1325
eV
Direct band gap
1.2129
eV
DOS at Fermi level
-0.0128
Total magnetisation
0.1140
μB

Additional Information

Prototype ID

ABC2D8_47_spg12

Decomposition

CuSeO3 Pr2(SeO4)3 CuO

Computed at

2024-12-20 05:51:56

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: agm019544154).

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 agm019544154
data_agm019544154
_cell_length_a     4.63759
_cell_length_b     5.78928
_cell_length_c     8.73277
_cell_angle_alpha  92.75268
_cell_angle_beta   103.15850
_cell_angle_gamma  112.96297
_cell_volume       207.74983
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.34330 0.68613 0.24100 1.00000
  Se2 Se 0.65670 0.31387 0.75900 1.00000
  O1 O 0.99243 0.26086 0.77623 1.00000
  O2 O 0.50195 0.86895 0.10821 1.00000
  O3 O 0.56794 0.77140 0.43075 1.00000
  O4 O 0.43206 0.22860 0.56925 1.00000
  O5 O 0.49805 0.13105 0.89179 1.00000
  O6 O 0.75735 0.62063 0.81682 1.00000
  O7 O 0.24265 0.37937 0.18318 1.00000
  O8 O 0.00757 0.73914 0.22377 1.00000
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