Ba6PrNd2(CuO2)12

Alexandria ALEX

Alex-ID: agm010938375 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ba6PrNd2(CuO2)12

Alex-ID

agm010938375

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

642.05

Å³

Cell a

14.5457

Cell b

14.5457

Cell c

5.5634

α angle

84.34

β angle

95.66

γ angle

35.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6PrNd2(CuO2)12

6.00 · 13.3%

1.00 · 2.2%

2.00 · 4.4%

12.00 · 26.7%

24.00 · 53.3%

Energy & Stability

Energy above hull

0.0110

eV/atom

Formation energy

-1.9954

eV/atom

Corrected total energy

-284.5744

Raw total energy

-267.7194

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.6347

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6D12E24_6_spg12

Decomposition

Ba2Nd(CuO2)4 Ba2Pr(CuO2)4

Computed at

2025-01-28 11:37:41

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: agm010938375).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010938375
data_agm010938375
_cell_length_a     14.54569
_cell_length_b     14.54569
_cell_length_c     5.56340
_cell_angle_alpha  84.33523
_cell_angle_beta   95.66477
_cell_angle_gamma  35.23953
_cell_volume       642.05013
_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 0.86316 0.86316 0.50000 1.00000
  Ba2 Ba 0.53005 0.19665 0.83327 1.00000
  Ba3 Ba 0.19665 0.53005 0.16673 1.00000
  Ba4 Ba 0.80335 0.46995 0.83327 1.00000
  Ba5 Ba 0.46995 0.80335 0.16673 1.00000
  Ba6 Ba 0.13684 0.13684 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33358 0.66642 0.16684 1.00000
  Nd2 Nd 0.66642 0.33358 0.83316 1.00000
  Cu1 Cu 0.73101 0.39818 0.33315 1.00000
  Cu2 Cu 0.39818 0.73101 0.66685 1.00000
  Cu3 Cu 0.06471 0.06471 0.00000 1.00000
  Cu4 Cu 0.26899 0.60182 0.66685 1.00000
  Cu5 Cu 0.93529 0.93529 0.00000 1.00000
  Cu6 Cu 0.60182 0.26899 0.33315 1.00000
  Cu7 Cu 0.87924 0.54597 0.33330 1.00000
  Cu8 Cu 0.54597 0.87924 0.66670 1.00000
  Cu9 Cu 0.21263 0.21263 0.00000 1.00000
  Cu10 Cu 0.12076 0.45403 0.66670 1.00000
  Cu11 Cu 0.78737 0.78737 0.00000 1.00000
  Cu12 Cu 0.45403 0.12076 0.33330 1.00000
  O1 O 0.55586 0.55586 0.50000 1.00000
  O2 O 0.22370 0.88890 0.83473 1.00000
  O3 O 0.88890 0.22370 0.16527 1.00000
  O4 O 0.11110 0.77630 0.83473 1.00000
  O5 O 0.77630 0.11110 0.16527 1.00000
  O6 O 0.44414 0.44414 0.50000 1.00000
  O7 O 0.11271 0.77773 0.33274 1.00000
  O8 O 0.77773 0.11271 0.66726 1.00000
  O9 O 0.44568 0.44568 0.00000 1.00000
  O10 O 0.88729 0.22227 0.66726 1.00000
  O11 O 0.55432 0.55432 0.00000 1.00000
  O12 O 0.22227 0.88729 0.33274 1.00000
  O13 O 0.81267 0.47939 0.33325 1.00000
  O14 O 0.47939 0.81267 0.66675 1.00000
  O15 O 0.14607 0.14607 0.00000 1.00000
  O16 O 0.18733 0.52061 0.66675 1.00000
  O17 O 0.85393 0.85393 0.00000 1.00000
  O18 O 0.52061 0.18733 0.33325 1.00000
  O19 O 0.94764 0.61406 0.33325 1.00000
  O20 O 0.61406 0.94764 0.66675 1.00000
  O21 O 0.28085 0.28085 0.00000 1.00000
  O22 O 0.05236 0.38594 0.66675 1.00000
  O23 O 0.71915 0.71915 0.00000 1.00000
  O24 O 0.38594 0.05236 0.33325 1.00000

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