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Tb3Y(NiO3)4

Alexandria ALEX

Alex-ID: agm011685162 · Space group: Pm (#6)

Basic Information

Formula
Tb3Y(NiO3)4
Alex-ID
agm011685162
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
220.41
ų
Cell a
7.4972
Å
Cell b
5.2292
Å
Cell c
5.6220
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y(NiO3)4
Tb
3.00 · 15.0%
Y
1.00 · 5.0%
Ni
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-2.3819
eV/atom
Corrected total energy
-150.6318
eV
Raw total energy
-133.5483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
3.7730
Total magnetisation
3.9998
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

YO2 TbO2 NiO

Computed at

2024-05-04 18:56:45.060469

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: agm011685162).

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 agm011685162
data_agm011685162
_cell_length_a     7.49720
_cell_length_b     5.22920
_cell_length_c     5.62202
_cell_angle_alpha  89.97186
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.40777
_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
  Tb1 Tb 0.00000 0.97951 0.07641 1.00000
  Tb2 Tb 0.50000 0.47946 0.42368 1.00000
  Tb3 Tb 0.50000 0.02030 0.92348 1.00000
  Y1 Y 0.00000 0.52057 0.57679 1.00000
  Ni1 Ni 0.24981 0.00015 0.50000 1.00000
  Ni2 Ni 0.75011 0.49988 0.00016 1.00000
  Ni3 Ni 0.75019 0.00015 0.50000 1.00000
  Ni4 Ni 0.24989 0.49988 0.00016 1.00000
  O1 O 0.30088 0.19768 0.19320 1.00000
  O2 O 0.69894 0.30163 0.69315 1.00000
  O3 O 0.80095 0.80214 0.80669 1.00000
  O4 O 0.19842 0.69779 0.30763 1.00000
  O5 O 0.19905 0.80214 0.80669 1.00000
  O6 O 0.80158 0.69779 0.30763 1.00000
  O7 O 0.69912 0.19768 0.19320 1.00000
  O8 O 0.30106 0.30163 0.69315 1.00000
  O9 O 0.00000 0.39843 0.97016 1.00000
  O10 O 0.00000 0.10336 0.47091 1.00000
  O11 O 0.50000 0.60143 0.02867 1.00000
  O12 O 0.50000 0.89840 0.52826 1.00000
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