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ZnCo21B6Mo

Alexandria ALEX

Alex-ID: agm009046502 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
ZnCo21B6Mo
Alex-ID
agm009046502
Elements
4
Sites
29
Space group
F-43m (#216)
Crystal system
cubic
Volume
285.77
ų
Cell a
7.3934
Å
Cell b
7.3934
Å
Cell c
7.3934
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCo21B6Mo
Zn
1.00 · 3.4%
Co
21.00 · 72.4%
B
6.00 · 20.7%
Mo
1.00 · 3.4%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.1678
eV/atom
Corrected total energy
-206.6394
eV
Raw total energy
-206.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.8972
Total magnetisation
20.2310
μB

Additional Information

Prototype ID

ABC6D21_4_spg216

Decomposition

Co21(B3Mo)2 Zn11Co2 CoB Co

Computed at

2024-10-15 19:18:23.960651

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: agm009046502).

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 agm009046502
data_agm009046502
_cell_length_a     7.39341
_cell_length_b     7.39341
_cell_length_c     7.39341
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       285.77236
_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 0.25000 0.25000 0.25000 1.00000
  Co1 Co 0.33780 0.99954 0.66312 1.00000
  Co2 Co 0.33780 0.99954 0.99954 1.00000
  Co3 Co 0.33780 0.66312 0.99954 1.00000
  Co4 Co 0.99954 0.33780 0.99954 1.00000
  Co5 Co 0.99954 0.33780 0.66312 1.00000
  Co6 Co 0.66312 0.33780 0.99954 1.00000
  Co7 Co 0.99954 0.66312 0.99954 1.00000
  Co8 Co 0.66312 0.99954 0.99954 1.00000
  Co9 Co 0.99954 0.99954 0.66312 1.00000
  Co10 Co 0.66312 0.99954 0.33780 1.00000
  Co11 Co 0.99954 0.66312 0.33780 1.00000
  Co12 Co 0.99954 0.99954 0.33780 1.00000
  Co13 Co 0.14494 0.61835 0.61835 1.00000
  Co14 Co 0.61835 0.14494 0.61835 1.00000
  Co15 Co 0.61835 0.61835 0.61835 1.00000
  Co16 Co 0.61835 0.61835 0.14494 1.00000
  Co17 Co 0.85124 0.38292 0.38292 1.00000
  Co18 Co 0.38292 0.85124 0.38292 1.00000
  Co19 Co 0.38292 0.38292 0.38292 1.00000
  Co20 Co 0.38292 0.38292 0.85124 1.00000
  Co21 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.27584 0.72416 0.27584 1.00000
  B2 B 0.27584 0.72416 0.72416 1.00000
  B3 B 0.27584 0.27584 0.72416 1.00000
  B4 B 0.72416 0.27584 0.72416 1.00000
  B5 B 0.72416 0.27584 0.27584 1.00000
  B6 B 0.72416 0.72416 0.27584 1.00000
  Mo1 Mo 0.75000 0.75000 0.75000 1.00000
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