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TbNd3V4O12

Alexandria ALEX

Alex-ID: agm011677205 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
TbNd3V4O12
Alex-ID
agm011677205
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
245.24
ų
Cell a
7.7643
Å
Cell b
5.4550
Å
Cell c
5.7904
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3V4O12
Tb
1.00 · 5.0%
Nd
3.00 · 15.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-3.2234
eV/atom
Corrected total energy
-179.3899
eV
Raw total energy
-164.2344
eV

Electronic Structure

Indirect band gap
1.4036
eV
Direct band gap
1.4343
eV
DOS at Fermi level
-0.0003
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

TbVO3 NdVO3

Computed at

2024-04-08 10:13:48

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: agm011677205).

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 agm011677205
data_agm011677205
_cell_length_a     7.76428
_cell_length_b     5.45497
_cell_length_c     5.79035
_cell_angle_alpha  89.96400
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.24383
_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 0.51817 0.43275 1.00000
  Nd1 Nd 0.00000 0.98395 0.93796 1.00000
  Nd2 Nd 0.50000 0.48385 0.55998 1.00000
  Nd3 Nd 0.50000 0.01677 0.06324 1.00000
  V1 V 0.75256 0.00064 0.50001 1.00000
  V2 V 0.24832 0.49895 0.99963 1.00000
  V3 V 0.24744 0.00064 0.50001 1.00000
  V4 V 0.75168 0.49895 0.99963 1.00000
  O1 O 0.70155 0.20084 0.80616 1.00000
  O2 O 0.29978 0.29719 0.30412 1.00000
  O3 O 0.19702 0.79369 0.19863 1.00000
  O4 O 0.80693 0.69885 0.68903 1.00000
  O5 O 0.80298 0.79369 0.19863 1.00000
  O6 O 0.19307 0.69885 0.68903 1.00000
  O7 O 0.29845 0.20084 0.80616 1.00000
  O8 O 0.70022 0.29719 0.30412 1.00000
  O9 O 0.00000 0.40107 0.04338 1.00000
  O10 O 0.00000 0.11405 0.53346 1.00000
  O11 O 0.50000 0.59828 0.96521 1.00000
  O12 O 0.50000 0.90352 0.46886 1.00000
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