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NdV3(BO3)4

Alexandria ALEX

Alex-ID: agm042174348 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
NdV3(BO3)4
Alex-ID
agm042174348
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
212.14
ų
Cell a
6.1813
Å
Cell b
6.1813
Å
Cell c
6.1813
Å
α angle
103.64
°
β angle
103.64
°
γ angle
103.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdV3(BO3)4
Nd
1.00 · 5.0%
V
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-2.8902
eV/atom
Corrected total energy
-176.1405
eV
Raw total energy
-162.6671
eV

Electronic Structure

Indirect band gap
1.8737
eV
Direct band gap
1.8737
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C4D12_53_spg146

Decomposition

NdBO3 VBO3

Computed at

2025-02-22 13:29:23

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: agm042174348).

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 agm042174348
data_agm042174348
_cell_length_a     6.18132
_cell_length_b     6.18132
_cell_length_c     6.18132
_cell_angle_alpha  103.64427
_cell_angle_beta   103.64427
_cell_angle_gamma  103.64427
_cell_volume       212.14291
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  V1 V 0.44802 0.55198 0.00000 1.00000
  V2 V 0.00000 0.44802 0.55198 1.00000
  V3 V 0.55198 0.00000 0.44802 1.00000
  B1 B 0.05396 0.94604 0.50000 1.00000
  B2 B 0.50000 0.05396 0.94604 1.00000
  B3 B 0.94604 0.50000 0.05396 1.00000
  B4 B 0.50000 0.50000 0.50000 1.00000
  O1 O 0.35703 0.50000 0.64297 1.00000
  O2 O 0.50000 0.91056 0.08944 1.00000
  O3 O 0.91056 0.08944 0.50000 1.00000
  O4 O 0.08944 0.50000 0.91056 1.00000
  O5 O 0.97022 0.37246 0.20818 1.00000
  O6 O 0.37246 0.20818 0.97022 1.00000
  O7 O 0.20818 0.97022 0.37246 1.00000
  O8 O 0.79182 0.62754 0.02978 1.00000
  O9 O 0.62754 0.02978 0.79182 1.00000
  O10 O 0.02978 0.79182 0.62754 1.00000
  O11 O 0.50000 0.64297 0.35703 1.00000
  O12 O 0.64297 0.35703 0.50000 1.00000
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