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Tb2VNiO6

Alexandria ALEX

Alex-ID: agm004968005 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tb2VNiO6
Alex-ID
agm004968005
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
229.08
ų
Cell a
5.3286
Å
Cell b
5.6861
Å
Cell c
7.5617
Å
α angle
90.00
°
β angle
89.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2VNiO6
Tb
4.00 · 20.0%
V
2.00 · 10.0%
Ni
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-2.9649
eV/atom
Corrected total energy
-167.1299
eV
Raw total energy
-151.0104
eV

Electronic Structure

Indirect band gap
1.6039
eV
Direct band gap
1.6270
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

TbVO4 Tb2O3 Ni NiO

Computed at

2022-07-31 15:18:24.870065

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: agm004968005).

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 agm004968005
data_agm004968005
_cell_length_a     5.32860
_cell_length_b     5.68606
_cell_length_c     7.56174
_cell_angle_alpha  90.00000
_cell_angle_beta   89.05475
_cell_angle_gamma  90.00000
_cell_volume       229.08006
_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 0.02378 0.92803 0.25205 1.00000
  Tb2 Tb 0.52378 0.57197 0.75205 1.00000
  Tb3 Tb 0.97622 0.07197 0.74795 1.00000
  Tb4 Tb 0.47622 0.42803 0.24795 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  O1 O 0.30215 0.68951 0.05405 1.00000
  O2 O 0.80215 0.81049 0.55405 1.00000
  O3 O 0.69785 0.31049 0.94595 1.00000
  O4 O 0.19785 0.18951 0.44595 1.00000
  O5 O 0.31425 0.70396 0.43879 1.00000
  O6 O 0.81425 0.79604 0.93879 1.00000
  O7 O 0.68575 0.29604 0.56121 1.00000
  O8 O 0.18575 0.20396 0.06121 1.00000
  O9 O 0.88859 0.53617 0.23915 1.00000
  O10 O 0.38859 0.96383 0.73915 1.00000
  O11 O 0.11141 0.46383 0.76085 1.00000
  O12 O 0.61141 0.03617 0.26085 1.00000
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