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CuNi5(BO5)2

Alexandria ALEX

Alex-ID: agm020162431 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
CuNi5(BO5)2
Alex-ID
agm020162431
Elements
4
Sites
36
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
339.80
ų
Cell a
3.0103
Å
Cell b
9.1790
Å
Cell c
12.2978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi5(BO5)2
Cu
2.00 · 5.6%
Ni
10.00 · 27.8%
B
4.00 · 11.1%
O
20.00 · 55.6%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.4336
eV/atom
Corrected total energy
-243.6428
eV
Raw total energy
-207.9570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
13.0941
Total magnetisation
13.9001
μB

Additional Information

Prototype ID

AB2C5D10_22_spg1

Decomposition

Ni3(BO3)2 Ni3BO5 Cu5O6 CuO5

Computed at

2025-02-28 12:26:48

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: agm020162431).

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 agm020162431
data_agm020162431
_cell_length_a     3.01029
_cell_length_b     9.17896
_cell_length_c     12.29782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.80456
_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
  Cu1 Cu 0.50000 0.25242 0.22101 1.00000
  Cu2 Cu 0.50000 0.74758 0.72101 1.00000
  Ni1 Ni 0.50000 0.24984 0.50020 1.00000
  Ni2 Ni 0.50000 0.75016 0.00020 1.00000
  Ni3 Ni 0.00000 0.25084 0.99914 1.00000
  Ni4 Ni 0.00000 0.74916 0.49914 1.00000
  Ni5 Ni 0.50000 0.24902 0.78064 1.00000
  Ni6 Ni 0.50000 0.75098 0.28064 1.00000
  Ni7 Ni 0.00000 0.50919 0.88526 1.00000
  Ni8 Ni 0.00000 0.99054 0.11402 1.00000
  Ni9 Ni 0.00000 0.00946 0.61402 1.00000
  Ni10 Ni 0.00000 0.49081 0.38526 1.00000
  B1 B 0.00000 0.47155 0.63893 1.00000
  B2 B 0.00000 0.02626 0.36178 1.00000
  B3 B 0.00000 0.97374 0.86178 1.00000
  B4 B 0.00000 0.52845 0.13893 1.00000
  O1 O 0.00000 0.39779 0.54102 1.00000
  O2 O 0.00000 0.10207 0.45837 1.00000
  O3 O 0.00000 0.89793 0.95837 1.00000
  O4 O 0.00000 0.60221 0.04102 1.00000
  O5 O 0.00000 0.12431 0.85936 1.00000
  O6 O 0.00000 0.37614 0.13940 1.00000
  O7 O 0.00000 0.62386 0.63940 1.00000
  O8 O 0.00000 0.87569 0.35936 1.00000
  O9 O 0.00000 0.39756 0.73646 1.00000
  O10 O 0.00000 0.10057 0.26277 1.00000
  O11 O 0.00000 0.89943 0.76277 1.00000
  O12 O 0.00000 0.60244 0.23646 1.00000
  O13 O 0.50000 0.36207 0.92200 1.00000
  O14 O 0.50000 0.13958 0.08157 1.00000
  O15 O 0.50000 0.86042 0.58157 1.00000
  O16 O 0.50000 0.63793 0.42200 1.00000
  O17 O 0.50000 0.14107 0.64281 1.00000
  O18 O 0.50000 0.35543 0.35532 1.00000
  O19 O 0.50000 0.64457 0.85532 1.00000
  O20 O 0.50000 0.85893 0.14281 1.00000
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