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La2PrCuO5

Alexandria ALEX

Alex-ID: agm005145133 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2PrCuO5
Alex-ID
agm005145133
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
263.32
ų
Cell a
5.8932
Å
Cell b
6.6844
Å
Cell c
6.6844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrCuO5
La
4.00 · 22.2%
Pr
2.00 · 11.1%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3496
eV/atom
Formation energy
-2.9566
eV/atom
Corrected total energy
-140.3989
eV
Raw total energy
-133.3760
eV

Electronic Structure

Indirect band gap
0.1468
eV
Direct band gap
0.2927
eV
DOS at Fermi level
4.3334
Total magnetisation
0.0935
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

La5Pr11O24 LaCuO2 La2O3

Computed at

2023-01-17 10:54:12.298804

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: agm005145133).

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 agm005145133
data_agm005145133
_cell_length_a     5.89320
_cell_length_b     6.68440
_cell_length_c     6.68440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.31525
_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
  La1 La 0.50000 0.66413 0.16413 1.00000
  La2 La 0.50000 0.16413 0.33587 1.00000
  La3 La 0.50000 0.83587 0.66413 1.00000
  La4 La 0.50000 0.33587 0.83587 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.22968 0.16328 0.66328 1.00000
  O4 O 0.22968 0.83672 0.33672 1.00000
  O5 O 0.22968 0.33672 0.16328 1.00000
  O6 O 0.22968 0.66328 0.83672 1.00000
  O7 O 0.77032 0.16328 0.66328 1.00000
  O8 O 0.77032 0.66328 0.83672 1.00000
  O9 O 0.77032 0.83672 0.33672 1.00000
  O10 O 0.77032 0.33672 0.16328 1.00000
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