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Zr2Co6Ni6As7

Alexandria ALEX

Alex-ID: agm009696337 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Zr2Co6Ni6As7
Alex-ID
agm009696337
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
277.41
ų
Cell a
9.2772
Å
Cell b
9.2772
Å
Cell c
3.7219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Co6Ni6As7
Zr
2.00 · 9.5%
Co
6.00 · 28.6%
Ni
6.00 · 28.6%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.4176
eV/atom
Corrected total energy
-135.8590
eV
Raw total energy
-135.8590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1737
Total magnetisation
0.3078
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

CoNiAs ZrCo5As3 Zr6Ni20As13

Computed at

2024-04-06 21:53:27

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: agm009696337).

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 agm009696337
data_agm009696337
_cell_length_a     9.27720
_cell_length_b     9.27720
_cell_length_c     3.72187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       277.41293
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.33333 0.66667 0.50000 1.00000
  Co1 Co 0.78801 0.54017 0.00000 1.00000
  Co2 Co 0.75216 0.21199 0.00000 1.00000
  Co3 Co 0.45983 0.24784 0.00000 1.00000
  Co4 Co 0.62069 0.71784 0.00000 1.00000
  Co5 Co 0.09715 0.37931 0.00000 1.00000
  Co6 Co 0.28216 0.90285 0.00000 1.00000
  Ni1 Ni 0.04824 0.77312 0.50000 1.00000
  Ni2 Ni 0.72488 0.95176 0.50000 1.00000
  Ni3 Ni 0.22688 0.27512 0.50000 1.00000
  Ni4 Ni 0.54201 0.49206 0.50000 1.00000
  Ni5 Ni 0.95005 0.45799 0.50000 1.00000
  Ni6 Ni 0.50794 0.04995 0.50000 1.00000
  As1 As 0.66667 0.33333 0.50000 1.00000
  As2 As 0.37352 0.45210 0.00000 1.00000
  As3 As 0.07858 0.62648 0.00000 1.00000
  As4 As 0.54790 0.92142 0.00000 1.00000
  As5 As 0.78812 0.74024 0.50000 1.00000
  As6 As 0.95212 0.21188 0.50000 1.00000
  As7 As 0.25976 0.04788 0.50000 1.00000
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