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Ba4Nd2BiPdO12

Alexandria ALEX

Alex-ID: agm011364031 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ba4Nd2BiPdO12
Alex-ID
agm011364031
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.68
ų
Cell a
6.1280
Å
Cell b
6.1355
Å
Cell c
10.7222
Å
α angle
73.74
°
β angle
73.59
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Nd2BiPdO12
Ba
4.00 · 20.0%
Nd
2.00 · 10.0%
Bi
1.00 · 5.0%
Pd
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-2.6099
eV/atom
Corrected total energy
-138.0058
eV
Raw total energy
-129.5784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
11.4329
Total magnetisation
1.1366
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Ba4PdO6 Ba2NdBiO6 NdO2 BaPdO3

Computed at

2024-12-19 13:54:37

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: agm011364031).

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 agm011364031
data_agm011364031
_cell_length_a     6.12800
_cell_length_b     6.13551
_cell_length_c     10.72219
_cell_angle_alpha  73.74307
_cell_angle_beta   73.59125
_cell_angle_gamma  60.15289
_cell_volume       330.68405
_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 0.87783 0.88064 0.86659 1.00000
  Ba2 Ba 0.36737 0.36785 0.38894 1.00000
  Ba3 Ba 0.63263 0.63215 0.61106 1.00000
  Ba4 Ba 0.12217 0.11936 0.13341 1.00000
  Nd1 Nd 0.25217 0.25384 0.74876 1.00000
  Nd2 Nd 0.74783 0.74616 0.25124 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.09590 0.10503 0.63304 1.00000
  O2 O 0.56647 0.58615 0.16082 1.00000
  O3 O 0.43353 0.41385 0.83918 1.00000
  O4 O 0.90410 0.89497 0.36696 1.00000
  O5 O 0.39469 0.88295 0.89986 1.00000
  O6 O 0.89362 0.35637 0.39424 1.00000
  O7 O 0.10638 0.64363 0.60576 1.00000
  O8 O 0.60531 0.11705 0.10014 1.00000
  O9 O 0.64148 0.10451 0.60311 1.00000
  O10 O 0.11368 0.60184 0.09575 1.00000
  O11 O 0.88632 0.39816 0.90425 1.00000
  O12 O 0.35852 0.89549 0.39689 1.00000
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