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Pr2MgCuO6

Alexandria ALEX

Alex-ID: agm002299082 · Space group: C2/m (#12)

Basic Information

Formula
Pr2MgCuO6
Alex-ID
agm002299082
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.26
ų
Cell a
5.6735
Å
Cell b
5.3752
Å
Cell c
5.4948
Å
α angle
60.79
°
β angle
59.52
°
γ angle
61.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2MgCuO6
Pr
2.00 · 20.0%
Mg
1.00 · 10.0%
O
6.00 · 60.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-2.6909
eV/atom
Corrected total energy
-71.9810
eV
Raw total energy
-67.7672
eV

Electronic Structure

Indirect band gap
0.2293
eV
Direct band gap
0.4480
eV
DOS at Fermi level
0.0000
Total magnetisation
-1.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

PrO2 PrCuO3 MgO

Computed at

2018-10-16 19:44:49

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: agm002299082).

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 agm002299082
data_agm002299082
_cell_length_a     5.67347
_cell_length_b     5.37519
_cell_length_c     5.49480
_cell_angle_alpha  60.79239
_cell_angle_beta   59.51552
_cell_angle_gamma  61.78033
_cell_volume       120.25878
_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 0.76670 0.74474 0.74398 1.00000
  Pr2 Pr 0.23330 0.25526 0.25602 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  O1 O 0.33662 0.74803 0.16740 1.00000
  O2 O 0.81312 0.19220 0.28943 1.00000
  O3 O 0.18581 0.29580 0.71213 1.00000
  O4 O 0.66338 0.25197 0.83260 1.00000
  O5 O 0.81419 0.70420 0.28787 1.00000
  O6 O 0.18688 0.80780 0.71057 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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