Ni21(B3Ir)2

Alexandria ALEX

Alex-ID: agm005584875 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ni21(B3Ir)2

Alex-ID

agm005584875

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

289.87

Å³

Cell a

7.4286

Cell b

7.4286

Cell c

7.4286

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni21(B3Ir)2

21.00 · 72.4%

6.00 · 20.7%

2.00 · 6.9%

Energy & Stability

Energy above hull

0.0492

eV/atom

Formation energy

-0.1699

eV/atom

Corrected total energy

-184.1740

Raw total energy

-184.1740

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

37.2438

Total magnetisation

3.7592

μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

Ni3B Ni NiIr

Computed at

2023-06-09 00:19:45.044654

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: agm005584875).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005584875
data_agm005584875
_cell_length_a     7.42862
_cell_length_b     7.42862
_cell_length_c     7.42862
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       289.87416
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.61628 0.61627 0.15118 1.00000
  Ni3 Ni 0.61628 0.61627 0.61627 1.00000
  Ni4 Ni 0.61627 0.15118 0.61627 1.00000
  Ni5 Ni 0.15118 0.61627 0.61627 1.00000
  Ni6 Ni 0.38372 0.38373 0.84882 1.00000
  Ni7 Ni 0.38373 0.38373 0.38373 1.00000
  Ni8 Ni 0.38373 0.84882 0.38373 1.00000
  Ni9 Ni 0.84882 0.38373 0.38373 1.00000
  Ni10 Ni 0.66086 0.00000 0.33914 1.00000
  Ni11 Ni 0.00000 0.66086 0.33914 1.00000
  Ni12 Ni 0.00000 0.00000 0.33914 1.00000
  Ni13 Ni 0.00000 0.66086 0.00000 1.00000
  Ni14 Ni 0.66086 0.00000 0.00000 1.00000
  Ni15 Ni 1.00000 1.00000 0.66086 1.00000
  Ni16 Ni 0.00000 0.33914 1.00000 1.00000
  Ni17 Ni 1.00000 0.33914 0.66086 1.00000
  Ni18 Ni 0.66086 0.33914 0.00000 1.00000
  Ni19 Ni 0.33914 1.00000 0.66086 1.00000
  Ni20 Ni 0.33914 0.00000 1.00000 1.00000
  Ni21 Ni 0.33914 0.66086 0.00000 1.00000
  B1 B 0.27104 0.72896 0.27104 1.00000
  B2 B 0.72896 0.27104 0.27104 1.00000
  B3 B 0.72896 0.72896 0.27104 1.00000
  B4 B 0.72896 0.27104 0.72896 1.00000
  B5 B 0.27104 0.72896 0.72896 1.00000
  B6 B 0.27104 0.27104 0.72896 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
  Ir2 Ir 0.25000 0.25000 0.25000 1.00000

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