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Ba4CaNdCu6(PbO4)4

Alexandria ALEX

Alex-ID: agm010352997 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba4CaNdCu6(PbO4)4
Alex-ID
agm010352997
Elements
6
Sites
32
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
510.80
ų
Cell a
5.5293
Å
Cell b
5.5293
Å
Cell c
16.7091
Å
α angle
89.99
°
β angle
90.01
°
γ angle
90.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CaNdCu6(PbO4)4
Ba
4.00 · 12.5%
Ca
1.00 · 3.1%
Nd
1.00 · 3.1%
Cu
6.00 · 18.8%
Pb
4.00 · 12.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.9436
eV/atom
Corrected total energy
-195.7844
eV
Raw total energy
-184.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E6F16_0_spg2

Decomposition

BaCuO2 Ba2NdCu3(PbO4)2 Ba2(CuO2)3 Ba(CuO)2 CaO PbO

Computed at

2025-02-05 23:24:35

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: agm010352997).

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 agm010352997
data_agm010352997
_cell_length_a     5.52929
_cell_length_b     5.52929
_cell_length_c     16.70911
_cell_angle_alpha  89.98780
_cell_angle_beta   90.01219
_cell_angle_gamma  90.79456
_cell_volume       510.79851
_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 0.49939 0.50061 0.77646 1.00000
  Ba2 Ba 0.50061 0.49939 0.22354 1.00000
  Ba3 Ba 0.99988 0.00012 0.77968 1.00000
  Ba4 Ba 0.00012 0.99988 0.22032 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.49977 0.00023 0.89846 1.00000
  Cu3 Cu 0.50023 0.99977 0.10154 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Cu5 Cu 0.99977 0.50023 0.89846 1.00000
  Cu6 Cu 0.00023 0.49977 0.10154 1.00000
  Pb1 Pb 0.51380 0.01380 0.60970 1.00000
  Pb2 Pb 0.48620 0.98620 0.39030 1.00000
  Pb3 Pb 0.98620 0.48620 0.60970 1.00000
  Pb4 Pb 0.01380 0.51380 0.39030 1.00000
  O1 O 0.25048 0.25097 0.90672 1.00000
  O2 O 0.74952 0.74903 0.09328 1.00000
  O3 O 0.25118 0.74882 0.90824 1.00000
  O4 O 0.74882 0.25118 0.09176 1.00000
  O5 O 0.49831 0.99893 0.74046 1.00000
  O6 O 0.50169 0.00107 0.25954 1.00000
  O7 O 0.00107 0.50169 0.74046 1.00000
  O8 O 0.99893 0.49831 0.25954 1.00000
  O9 O 0.74821 0.25179 0.90763 1.00000
  O10 O 0.25179 0.74821 0.09237 1.00000
  O11 O 0.94723 0.05277 0.60767 1.00000
  O12 O 0.05277 0.94723 0.39233 1.00000
  O13 O 0.74904 0.74952 0.90672 1.00000
  O14 O 0.25096 0.25048 0.09328 1.00000
  O15 O 0.55183 0.44817 0.60772 1.00000
  O16 O 0.44817 0.55183 0.39228 1.00000
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