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Ba2Nd2Cr3NiO12

Alexandria ALEX

Alex-ID: agm010844522 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Nd2Cr3NiO12
Alex-ID
agm010844522
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.58
ų
Cell a
9.5428
Å
Cell b
9.5428
Å
Cell c
9.5428
Å
α angle
34.10
°
β angle
34.10
°
γ angle
34.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Nd2Cr3NiO12
Ba
2.00 · 10.0%
Nd
2.00 · 10.0%
Cr
3.00 · 15.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-2.5605
eV/atom
Corrected total energy
-158.7535
eV
Raw total energy
-142.1230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1284
Total magnetisation
7.9992
μB

Additional Information

Prototype ID

AB2C2D3E12_27_spg1

Decomposition

Ba3Cr2O8 NdCrO3 BaCrO4 Nd2O3 NiO

Computed at

2024-06-24 11:38:56.883052

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: agm010844522).

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 agm010844522
data_agm010844522
_cell_length_a     9.54276
_cell_length_b     9.54276
_cell_length_c     9.54276
_cell_angle_alpha  34.10489
_cell_angle_beta   34.10489
_cell_angle_gamma  34.10489
_cell_volume       243.57597
_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 0.37673 0.37673 0.37673 1.00000
  Ba2 Ba 0.62327 0.62327 0.62327 1.00000
  Nd1 Nd 0.87176 0.87176 0.87176 1.00000
  Nd2 Nd 0.12824 0.12824 0.12824 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.24907 0.24907 0.24907 1.00000
  Cr3 Cr 0.75093 0.75093 0.75093 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.89442 0.36121 0.36121 1.00000
  O2 O 0.62787 0.11731 0.11731 1.00000
  O3 O 0.10558 0.63879 0.63879 1.00000
  O4 O 0.37213 0.88269 0.88269 1.00000
  O5 O 0.63879 0.63879 0.10558 1.00000
  O6 O 0.36121 0.36121 0.89442 1.00000
  O7 O 0.88269 0.88269 0.37213 1.00000
  O8 O 0.11731 0.11731 0.62787 1.00000
  O9 O 0.63879 0.10558 0.63879 1.00000
  O10 O 0.36121 0.89442 0.36121 1.00000
  O11 O 0.88269 0.37213 0.88269 1.00000
  O12 O 0.11731 0.62787 0.11731 1.00000
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