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Tb3NdV4O12

Alexandria ALEX

Alex-ID: agm011674355 · Space group: Pm (#6)

Basic Information

Formula
Tb3NdV4O12
Alex-ID
agm011674355
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
239.08
ų
Cell a
7.6985
Å
Cell b
5.3815
Å
Cell c
5.7708
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdV4O12
Tb
3.00 · 15.0%
Nd
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-3.2587
eV/atom
Corrected total energy
-179.8162
eV
Raw total energy
-164.6607
eV

Electronic Structure

Indirect band gap
1.4737
eV
Direct band gap
1.4818
eV
DOS at Fermi level
-0.0002
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

TbVO3 NdVO3

Computed at

2024-04-23 02:03:06.722731

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: agm011674355).

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 agm011674355
data_agm011674355
_cell_length_a     7.69848
_cell_length_b     5.38149
_cell_length_c     5.77081
_cell_angle_alpha  89.94818
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.08043
_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 0.98022 0.06845 1.00000
  Tb2 Tb 0.50000 0.48068 0.42911 1.00000
  Tb3 Tb 0.50000 0.01891 0.93247 1.00000
  Nd1 Nd 0.00000 0.51775 0.56429 1.00000
  V1 V 0.25263 0.99934 0.49994 1.00000
  V2 V 0.74820 0.50098 0.99971 1.00000
  V3 V 0.74737 0.99934 0.49994 1.00000
  V4 V 0.25180 0.50098 0.99971 1.00000
  O1 O 0.30983 0.19898 0.19131 1.00000
  O2 O 0.69147 0.30295 0.68937 1.00000
  O3 O 0.80497 0.80692 0.81326 1.00000
  O4 O 0.19897 0.70043 0.30406 1.00000
  O5 O 0.19503 0.80692 0.81326 1.00000
  O6 O 0.80103 0.70043 0.30406 1.00000
  O7 O 0.69017 0.19898 0.19131 1.00000
  O8 O 0.30853 0.30295 0.68937 1.00000
  O9 O 0.00000 0.38557 0.96591 1.00000
  O10 O 0.00000 0.09933 0.45561 1.00000
  O11 O 0.50000 0.61514 0.04261 1.00000
  O12 O 0.50000 0.88320 0.54625 1.00000
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