Navigation

HEAS Data Platform · Materials Science Database

CuNi7B5

Alexandria ALEX

Alex-ID: agm003679517 · Space group: Imm2 (#44)

Basic Information

Formula
CuNi7B5
Alex-ID
agm003679517
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
115.04
ų
Cell a
4.1613
Å
Cell b
5.6551
Å
Cell c
5.6551
Å
α angle
81.29
°
β angle
68.41
°
γ angle
68.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi7B5
Cu
1.00 · 7.7%
Ni
7.00 · 53.8%
B
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
-0.0209
eV/atom
Corrected total energy
-78.3056
eV
Raw total energy
-78.3056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
5.9182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Ni4B3 Cu Ni2B

Computed at

2022-04-10 06:03:31.185862

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: agm003679517).

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 agm003679517
data_agm003679517
_cell_length_a     4.16133
_cell_length_b     5.65507
_cell_length_c     5.65507
_cell_angle_alpha  81.28834
_cell_angle_beta   68.41203
_cell_angle_gamma  68.41203
_cell_volume       115.04350
_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 0.95622 0.04378 0.04378 1.00000
  Ni1 Ni 0.62594 0.37406 0.37406 1.00000
  Ni2 Ni 0.29645 0.70355 0.70355 1.00000
  Ni3 Ni 0.97973 0.35645 0.68410 1.00000
  Ni4 Ni 0.97973 0.68410 0.35645 1.00000
  Ni5 Ni 0.27175 0.22825 0.22825 1.00000
  Ni6 Ni 0.54343 0.78267 0.13047 1.00000
  Ni7 Ni 0.54343 0.13047 0.78267 1.00000
  B1 B 0.51312 0.00317 0.47300 1.00000
  B2 B 0.01071 0.00317 0.47300 1.00000
  B3 B 0.51312 0.47300 0.00317 1.00000
  B4 B 0.01071 0.47300 0.00317 1.00000
  B5 B 0.75568 0.74432 0.74432 1.00000
Get direct link