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NbNi5(BO4)3

Alexandria ALEX

Alex-ID: agm020906471 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
NbNi5(BO4)3
Alex-ID
agm020906471
Elements
4
Sites
84
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
832.07
ų
Cell a
9.3634
Å
Cell b
9.4544
Å
Cell c
9.3993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNi5(BO4)3
Nb
4.00 · 4.8%
Ni
20.00 · 23.8%
B
12.00 · 14.3%
O
48.00 · 57.1%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.9796
eV/atom
Corrected total energy
-640.3693
eV
Raw total energy
-563.3794
eV

Electronic Structure

Indirect band gap
2.4806
eV
Direct band gap
2.4806
eV
DOS at Fermi level
0.0000
Total magnetisation
39.8250
μB

Additional Information

Prototype ID

AB3C5D12_10_spg62

Decomposition

Ni3(BO3)2 NbNi2BO6

Computed at

2024-08-25 15:56:21.147419

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: agm020906471).

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 agm020906471
data_agm020906471
_cell_length_a     9.36337
_cell_length_b     9.45436
_cell_length_c     9.39932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       832.07208
_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
  Nb1 Nb 0.09871 0.75000 0.91078 1.00000
  Nb2 Nb 0.59871 0.75000 0.58922 1.00000
  Nb3 Nb 0.90129 0.25000 0.08922 1.00000
  Nb4 Nb 0.40129 0.25000 0.41078 1.00000
  Ni1 Ni 0.12857 0.08475 0.93284 1.00000
  Ni2 Ni 0.62857 0.41525 0.56716 1.00000
  Ni3 Ni 0.87143 0.58475 0.06716 1.00000
  Ni4 Ni 0.37143 0.91525 0.43284 1.00000
  Ni5 Ni 0.87143 0.91525 0.06716 1.00000
  Ni6 Ni 0.37143 0.58475 0.43284 1.00000
  Ni7 Ni 0.12857 0.41525 0.93284 1.00000
  Ni8 Ni 0.62857 0.08475 0.56716 1.00000
  Ni9 Ni 0.39559 0.57359 0.81320 1.00000
  Ni10 Ni 0.89559 0.92641 0.68680 1.00000
  Ni11 Ni 0.60441 0.07359 0.18680 1.00000
  Ni12 Ni 0.10441 0.42641 0.31320 1.00000
  Ni13 Ni 0.60441 0.42641 0.18680 1.00000
  Ni14 Ni 0.10441 0.07359 0.31320 1.00000
  Ni15 Ni 0.39559 0.92641 0.81320 1.00000
  Ni16 Ni 0.89559 0.57359 0.68680 1.00000
  Ni17 Ni 0.10695 0.75000 0.30341 1.00000
  Ni18 Ni 0.60695 0.75000 0.19659 1.00000
  Ni19 Ni 0.89305 0.25000 0.69659 1.00000
  Ni20 Ni 0.39305 0.25000 0.80341 1.00000
  B1 B 0.17641 0.75000 0.62879 1.00000
  B2 B 0.67641 0.75000 0.87121 1.00000
  B3 B 0.82359 0.25000 0.37121 1.00000
  B4 B 0.32359 0.25000 0.12879 1.00000
  B5 B 0.16468 0.08891 0.62472 1.00000
  B6 B 0.66468 0.41109 0.87528 1.00000
  B7 B 0.83532 0.58891 0.37528 1.00000
  B8 B 0.33532 0.91109 0.12472 1.00000
  B9 B 0.83532 0.91109 0.37528 1.00000
  B10 B 0.33532 0.58891 0.12472 1.00000
  B11 B 0.16468 0.41109 0.62472 1.00000
  B12 B 0.66468 0.08891 0.87528 1.00000
  O1 O 0.03484 0.75000 0.66664 1.00000
  O2 O 0.53484 0.75000 0.83336 1.00000
  O3 O 0.96516 0.25000 0.33336 1.00000
  O4 O 0.46516 0.25000 0.16664 1.00000
  O5 O 0.23254 0.75000 0.49532 1.00000
  O6 O 0.73254 0.75000 0.00468 1.00000
  O7 O 0.76746 0.25000 0.50468 1.00000
  O8 O 0.26746 0.25000 0.99532 1.00000
  O9 O 0.26369 0.75000 0.75234 1.00000
  O10 O 0.76369 0.75000 0.74766 1.00000
  O11 O 0.73631 0.25000 0.24766 1.00000
  O12 O 0.23631 0.25000 0.25234 1.00000
  O13 O 0.01978 0.08943 0.62595 1.00000
  O14 O 0.51978 0.41057 0.87405 1.00000
  O15 O 0.98022 0.58943 0.37405 1.00000
  O16 O 0.48022 0.91057 0.12595 1.00000
  O17 O 0.98022 0.91057 0.37405 1.00000
  O18 O 0.48022 0.58943 0.12595 1.00000
  O19 O 0.01978 0.41057 0.62595 1.00000
  O20 O 0.51978 0.08943 0.87405 1.00000
  O21 O 0.24491 0.08404 0.75006 1.00000
  O22 O 0.74491 0.41596 0.74994 1.00000
  O23 O 0.75509 0.58404 0.24994 1.00000
  O24 O 0.25509 0.91596 0.25006 1.00000
  O25 O 0.75509 0.91596 0.24994 1.00000
  O26 O 0.25509 0.58404 0.25006 1.00000
  O27 O 0.24491 0.41596 0.75006 1.00000
  O28 O 0.74491 0.08404 0.74994 1.00000
  O29 O 0.26281 0.59281 0.99242 1.00000
  O30 O 0.76281 0.90719 0.50758 1.00000
  O31 O 0.73719 0.09281 0.00758 1.00000
  O32 O 0.23719 0.40719 0.49242 1.00000
  O33 O 0.73719 0.40719 0.00758 1.00000
  O34 O 0.23719 0.09281 0.49242 1.00000
  O35 O 0.26281 0.90719 0.99242 1.00000
  O36 O 0.76281 0.59281 0.50758 1.00000
  O37 O 0.52027 0.75000 0.39629 1.00000
  O38 O 0.02027 0.75000 0.10371 1.00000
  O39 O 0.47973 0.25000 0.60371 1.00000
  O40 O 0.97973 0.25000 0.89629 1.00000
  O41 O 0.49168 0.57886 0.61932 1.00000
  O42 O 0.99168 0.92114 0.88068 1.00000
  O43 O 0.50832 0.07886 0.38068 1.00000
  O44 O 0.00832 0.42114 0.11932 1.00000
  O45 O 0.50832 0.42114 0.38068 1.00000
  O46 O 0.00832 0.07886 0.11932 1.00000
  O47 O 0.49168 0.92114 0.61932 1.00000
  O48 O 0.99168 0.57886 0.88068 1.00000
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