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VNi5(BO5)2

Alexandria ALEX

Alex-ID: agm005241981 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
VNi5(BO5)2
Alex-ID
agm005241981
Elements
4
Sites
36
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
345.13
ų
Cell a
3.0186
Å
Cell b
9.2485
Å
Cell c
12.3624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi5(BO5)2
V
2.00 · 5.6%
Ni
10.00 · 27.8%
B
4.00 · 11.1%
O
20.00 · 55.6%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-1.7067
eV/atom
Corrected total energy
-263.3900
eV
Raw total energy
-224.3402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
7.5037
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

AB2C5D10_1_spg26

Decomposition

VNi5(BO5)2

Computed at

2024-10-20 14:38:55

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: agm005241981).

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 agm005241981
data_agm005241981
_cell_length_a     3.01864
_cell_length_b     9.24846
_cell_length_c     12.36244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.13212
_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
  V1 V 0.00000 0.25777 0.61414 1.00000
  V2 V 0.00000 0.24223 0.11414 1.00000
  Ni1 Ni 0.50000 0.50494 0.49708 1.00000
  Ni2 Ni 0.50000 0.99506 0.99708 1.00000
  Ni3 Ni 0.50000 0.50788 0.21993 1.00000
  Ni4 Ni 0.50000 0.50439 0.78312 1.00000
  Ni5 Ni 0.50000 0.99561 0.28312 1.00000
  Ni6 Ni 0.50000 0.99212 0.71993 1.00000
  Ni7 Ni 0.00000 0.99139 0.49838 1.00000
  Ni8 Ni 0.00000 0.50861 0.99838 1.00000
  Ni9 Ni 0.00000 0.73972 0.38555 1.00000
  Ni10 Ni 0.00000 0.76028 0.88555 1.00000
  B1 B 0.00000 0.77829 0.13941 1.00000
  B2 B 0.00000 0.22817 0.86079 1.00000
  B3 B 0.00000 0.27183 0.36079 1.00000
  B4 B 0.00000 0.72171 0.63941 1.00000
  O1 O 0.00000 0.62699 0.14030 1.00000
  O2 O 0.00000 0.37699 0.85922 1.00000
  O3 O 0.00000 0.12301 0.35922 1.00000
  O4 O 0.00000 0.87301 0.64030 1.00000
  O5 O 0.00000 0.64593 0.54273 1.00000
  O6 O 0.00000 0.34791 0.45839 1.00000
  O7 O 0.00000 0.15209 0.95839 1.00000
  O8 O 0.00000 0.85407 0.04273 1.00000
  O9 O 0.00000 0.85296 0.23629 1.00000
  O10 O 0.00000 0.15274 0.76299 1.00000
  O11 O 0.00000 0.34726 0.26299 1.00000
  O12 O 0.00000 0.64704 0.73629 1.00000
  O13 O 0.50000 0.88584 0.42247 1.00000
  O14 O 0.50000 0.11911 0.57916 1.00000
  O15 O 0.50000 0.38089 0.07916 1.00000
  O16 O 0.50000 0.61416 0.92247 1.00000
  O17 O 0.50000 0.60796 0.35686 1.00000
  O18 O 0.50000 0.38497 0.64319 1.00000
  O19 O 0.50000 0.11503 0.14319 1.00000
  O20 O 0.50000 0.89204 0.85686 1.00000
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