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Ba2CaNd3(NiO5)2

Alexandria ALEX

Alex-ID: agm010716995 · Space group: C2 (#5)

Basic Information

Formula
Ba2CaNd3(NiO5)2
Alex-ID
agm010716995
Elements
5
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
264.51
ų
Cell a
6.8133
Å
Cell b
6.8133
Å
Cell c
7.0745
Å
α angle
77.41
°
β angle
77.41
°
γ angle
117.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaNd3(NiO5)2
Ba
2.00 · 11.1%
Ca
1.00 · 5.6%
Nd
3.00 · 16.7%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.8129
eV/atom
Corrected total energy
-131.9470
eV
Raw total energy
-120.5961
eV

Electronic Structure

Indirect band gap
0.0555
eV
Direct band gap
0.0555
eV
DOS at Fermi level
0.9057
Total magnetisation
2.9760
μB

Additional Information

Prototype ID

AB2C2D3E10_29_spg5

Decomposition

BaNd2NiO5 Ba3Nd2Ni3O10 CaO Nd2O3

Computed at

2024-11-16 03:16:31.535127

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: agm010716995).

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 agm010716995
data_agm010716995
_cell_length_a     6.81332
_cell_length_b     6.81332
_cell_length_c     7.07454
_cell_angle_alpha  77.41306
_cell_angle_beta   77.41306
_cell_angle_gamma  117.45030
_cell_volume       264.51444
_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 0.50071 0.99971 0.75609 1.00000
  Ba2 Ba 0.00029 0.49929 0.24391 1.00000
  Ca1 Ca 0.54507 0.45493 0.00000 1.00000
  Nd1 Nd 0.04533 0.95467 0.50000 1.00000
  Nd2 Nd 0.95572 0.04428 0.00000 1.00000
  Nd3 Nd 0.45678 0.54322 0.50000 1.00000
  Ni1 Ni 0.49724 0.00227 0.24866 1.00000
  Ni2 Ni 0.99773 0.50276 0.75134 1.00000
  O1 O 0.23317 0.01503 0.13455 1.00000
  O2 O 0.74506 0.52511 0.62543 1.00000
  O3 O 0.25722 0.47707 0.86816 1.00000
  O4 O 0.76197 0.97787 0.36945 1.00000
  O5 O 0.52293 0.74278 0.13184 1.00000
  O6 O 0.02213 0.23803 0.63055 1.00000
  O7 O 0.98497 0.76683 0.86545 1.00000
  O8 O 0.47489 0.25494 0.37457 1.00000
  O9 O 0.74725 0.25275 0.00000 1.00000
  O10 O 0.25154 0.74846 0.50000 1.00000
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