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ZnNi21B6Mo

Alexandria ALEX

Alex-ID: agm009046599 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
ZnNi21B6Mo
Alex-ID
agm009046599
Elements
4
Sites
29
Space group
F-43m (#216)
Crystal system
cubic
Volume
288.72
ų
Cell a
7.4187
Å
Cell b
7.4187
Å
Cell c
7.4187
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi21B6Mo
Zn
1.00 · 3.4%
Ni
21.00 · 72.4%
B
6.00 · 20.7%
Mo
1.00 · 3.4%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.2504
eV/atom
Corrected total energy
-180.8957
eV
Raw total energy
-180.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7372
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC6D21_4_spg216

Decomposition

Ni3B Zn2(Ni7B2)3 Ni4Mo Ni(BMo)2

Computed at

2025-01-22 06:43:09

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: agm009046599).

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 agm009046599
data_agm009046599
_cell_length_a     7.41873
_cell_length_b     7.41873
_cell_length_c     7.41873
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       288.71760
_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
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.49783 0.16288 0.84146 1.00000
  Ni2 Ni 0.49783 0.49783 0.84146 1.00000
  Ni3 Ni 0.16288 0.49783 0.84146 1.00000
  Ni4 Ni 0.84146 0.49783 0.49783 1.00000
  Ni5 Ni 0.84146 0.16288 0.49783 1.00000
  Ni6 Ni 0.84146 0.49783 0.16288 1.00000
  Ni7 Ni 0.16288 0.49783 0.49783 1.00000
  Ni8 Ni 0.49783 0.49783 0.16288 1.00000
  Ni9 Ni 0.49783 0.16288 0.49783 1.00000
  Ni10 Ni 0.49783 0.84146 0.16288 1.00000
  Ni11 Ni 0.16288 0.84146 0.49783 1.00000
  Ni12 Ni 0.49783 0.84146 0.49783 1.00000
  Ni13 Ni 0.11700 0.11700 0.64901 1.00000
  Ni14 Ni 0.64901 0.11700 0.11700 1.00000
  Ni15 Ni 0.11700 0.11700 0.11700 1.00000
  Ni16 Ni 0.11700 0.64901 0.11700 1.00000
  Ni17 Ni 0.88351 0.88351 0.34946 1.00000
  Ni18 Ni 0.34946 0.88351 0.88351 1.00000
  Ni19 Ni 0.88351 0.88351 0.88351 1.00000
  Ni20 Ni 0.88351 0.34946 0.88351 1.00000
  Ni21 Ni 0.50000 0.50000 0.50000 1.00000
  B1 B 0.22938 0.77062 0.77062 1.00000
  B2 B 0.22938 0.22938 0.77062 1.00000
  B3 B 0.77062 0.22938 0.77062 1.00000
  B4 B 0.77062 0.22938 0.22938 1.00000
  B5 B 0.77062 0.77062 0.22938 1.00000
  B6 B 0.22938 0.77062 0.22938 1.00000
  Mo1 Mo 0.25000 0.25000 0.25000 1.00000
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