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HEAS Data Platform · Materials Science Database

Ba3Y2Ni3O10

Alexandria ALEX

Alex-ID: agm010306487 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Y2Ni3O10
Alex-ID
agm010306487
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.15
ų
Cell a
6.9971
Å
Cell b
6.9971
Å
Cell c
7.1899
Å
α angle
75.11
°
β angle
104.89
°
γ angle
130.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Y2Ni3O10
Ba
3.00 · 16.7%
Y
2.00 · 11.1%
Ni
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4313
eV/atom
Corrected total energy
-129.3918
eV
Raw total energy
-115.8769
eV

Electronic Structure

Indirect band gap
1.1944
eV
Direct band gap
1.2168
eV
DOS at Fermi level
-0.0027
Total magnetisation
3.9941
μB

Additional Information

Prototype ID

A2B3C3D10_32_spg12

Decomposition

Ba3Y2Ni3O10

Computed at

2025-01-15 05:35:40

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: agm010306487).

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 agm010306487
data_agm010306487
_cell_length_a     6.99712
_cell_length_b     6.99712
_cell_length_c     7.18991
_cell_angle_alpha  75.10544
_cell_angle_beta   104.89456
_cell_angle_gamma  130.38757
_cell_volume       257.14859
_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 0.35043 0.64957 0.96882 1.00000
  Ba2 Ba 0.64957 0.35043 0.03118 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.81217 0.18783 0.62728 1.00000
  Y2 Y 0.18783 0.81217 0.37272 1.00000
  Ni1 Ni 0.90287 0.09713 0.26765 1.00000
  Ni2 Ni 0.09713 0.90287 0.73235 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19579 0.24098 0.79378 1.00000
  O2 O 0.80421 0.75902 0.20622 1.00000
  O3 O 0.24098 0.19579 0.20622 1.00000
  O4 O 0.75902 0.80421 0.79378 1.00000
  O5 O 0.84767 0.15233 0.97542 1.00000
  O6 O 0.15233 0.84767 0.02458 1.00000
  O7 O 0.95112 0.58220 0.63531 1.00000
  O8 O 0.04888 0.41780 0.36469 1.00000
  O9 O 0.58220 0.95112 0.36469 1.00000
  O10 O 0.41780 0.04888 0.63531 1.00000
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