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BaNdCuPdO6

Alexandria ALEX

Alex-ID: agm011473570 · Space group: P1 (#1)

Basic Information

Formula
BaNdCuPdO6
Alex-ID
agm011473570
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.79
ų
Cell a
5.5819
Å
Cell b
5.5944
Å
Cell c
5.7039
Å
α angle
118.96
°
β angle
119.28
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNdCuPdO6
Ba
1.00 · 10.0%
Nd
1.00 · 10.0%
Cu
1.00 · 10.0%
Pd
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-2.0067
eV/atom
Corrected total energy
-65.8637
eV
Raw total energy
-61.6500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
6.8486
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

Nd2Pd2O7 Ba(CuO2)2 BaPdO3 Nd2O3

Computed at

2024-05-31 20:54:03.915938

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: agm011473570).

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 agm011473570
data_agm011473570
_cell_length_a     5.58192
_cell_length_b     5.59443
_cell_length_c     5.70385
_cell_angle_alpha  118.95912
_cell_angle_beta   119.28281
_cell_angle_gamma  90.42085
_cell_volume       128.78719
_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 0.75252 0.74517 0.99858 1.00000
  Nd1 Nd 0.26652 0.23228 0.99863 1.00000
  Cu1 Cu 0.50570 0.99767 0.50069 1.00000
  Pd1 Pd 0.00312 0.49809 0.50051 1.00000
  O1 O 0.21955 0.81372 0.52479 1.00000
  O2 O 0.84178 0.23760 0.58587 1.00000
  O3 O 0.25586 0.79267 0.99770 1.00000
  O4 O 0.71014 0.23916 0.00317 1.00000
  O5 O 0.66976 0.67532 0.44398 1.00000
  O6 O 0.27503 0.26831 0.44607 1.00000
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