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Ba6Pr2Nd(CuO2)12

Alexandria ALEX

Alex-ID: agm010942971 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba6Pr2Nd(CuO2)12
Alex-ID
agm010942971
Elements
5
Sites
45
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
642.57
ų
Cell a
11.7607
Å
Cell b
3.9409
Å
Cell c
14.0021
Å
α angle
90.00
°
β angle
98.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Pr2Nd(CuO2)12
Ba
6.00 · 13.3%
Pr
2.00 · 4.4%
Nd
1.00 · 2.2%
Cu
12.00 · 26.7%
O
24.00 · 53.3%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.9905
eV/atom
Corrected total energy
-284.3637
eV
Raw total energy
-267.5087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D12E24_7_spg10

Decomposition

Ba2Nd(CuO2)4 Ba2Pr(CuO2)4

Computed at

2024-12-28 16:56:06

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: agm010942971).

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 agm010942971
data_agm010942971
_cell_length_a     11.76071
_cell_length_b     3.94088
_cell_length_c     14.00208
_cell_angle_alpha  90.00000
_cell_angle_beta   98.04682
_cell_angle_gamma  90.00000
_cell_volume       642.57161
_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
  Ba1 Ba 0.78756 0.50000 0.72590 1.00000
  Ba2 Ba 0.12112 0.50000 0.72584 1.00000
  Ba3 Ba 0.45441 0.50000 0.72622 1.00000
  Ba4 Ba 0.54559 0.50000 0.27378 1.00000
  Ba5 Ba 0.87888 0.50000 0.27416 1.00000
  Ba6 Ba 0.21244 0.50000 0.27410 1.00000
  Pr1 Pr 0.16688 0.50000 0.99999 1.00000
  Pr2 Pr 0.83312 0.50000 0.00001 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.59575 0.00000 0.57476 1.00000
  Cu2 Cu 0.92912 0.00000 0.57465 1.00000
  Cu3 Cu 0.26254 0.00000 0.57469 1.00000
  Cu4 Cu 0.73746 0.00000 0.42531 1.00000
  Cu5 Cu 0.07088 0.00000 0.42535 1.00000
  Cu6 Cu 0.40425 0.00000 0.42524 1.00000
  Cu7 Cu 0.64473 0.00000 0.87038 1.00000
  Cu8 Cu 0.97841 0.00000 0.86972 1.00000
  Cu9 Cu 0.31224 0.00000 0.87031 1.00000
  Cu10 Cu 0.68776 0.00000 0.12969 1.00000
  Cu11 Cu 0.02159 0.00000 0.13028 1.00000
  Cu12 Cu 0.35527 0.00000 0.12962 1.00000
  O1 O 0.76027 0.00000 0.56168 1.00000
  O2 O 0.09368 0.00000 0.56171 1.00000
  O3 O 0.42695 0.00000 0.56161 1.00000
  O4 O 0.57305 0.00000 0.43839 1.00000
  O5 O 0.90632 0.00000 0.43829 1.00000
  O6 O 0.23973 0.00000 0.43832 1.00000
  O7 O 0.64703 0.50000 0.88842 1.00000
  O8 O 0.98134 0.50000 0.88766 1.00000
  O9 O 0.31588 0.50000 0.88837 1.00000
  O10 O 0.68412 0.50000 0.11163 1.00000
  O11 O 0.01866 0.50000 0.11234 1.00000
  O12 O 0.35297 0.50000 0.11158 1.00000
  O13 O 0.61781 0.00000 0.70792 1.00000
  O14 O 0.95129 0.00000 0.70777 1.00000
  O15 O 0.28486 0.00000 0.70787 1.00000
  O16 O 0.71514 0.00000 0.29213 1.00000
  O17 O 0.04871 0.00000 0.29223 1.00000
  O18 O 0.38219 0.00000 0.29208 1.00000
  O19 O 0.81464 0.00000 0.88890 1.00000
  O20 O 0.14855 0.00000 0.88887 1.00000
  O21 O 0.48186 0.00000 0.89057 1.00000
  O22 O 0.51814 0.00000 0.10943 1.00000
  O23 O 0.85145 0.00000 0.11113 1.00000
  O24 O 0.18536 0.00000 0.11110 1.00000
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