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Zr6Co2Ag

Alexandria ALEX

Alex-ID: agm005803010 · Space group: Immm (#71)

Basic Information

Formula
Zr6Co2Ag
Alex-ID
agm005803010
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.76
ų
Cell a
7.7863
Å
Cell b
7.7863
Å
Cell c
7.7863
Å
α angle
101.48
°
β angle
111.80
°
γ angle
115.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Co2Ag
Zr
12.00 · 66.7%
Co
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.1481
eV/atom
Corrected total energy
-139.4404
eV
Raw total energy
-139.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
19.1855
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Zr2Ag Zr7Co3 ZrAg

Computed at

2023-07-06 21:44:04.150708

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: agm005803010).

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 agm005803010
data_agm005803010
_cell_length_a     7.78627
_cell_length_b     7.78627
_cell_length_c     7.78627
_cell_angle_alpha  101.47616
_cell_angle_beta   111.80429
_cell_angle_gamma  115.44233
_cell_volume       357.76196
_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 0.51094 0.69993 0.81101 1.00000
  Zr2 Zr 0.48906 0.30007 0.18899 1.00000
  Zr3 Zr 0.11107 0.30007 0.81101 1.00000
  Zr4 Zr 0.88893 0.69993 0.18899 1.00000
  Zr5 Zr 0.79885 0.76747 0.56631 1.00000
  Zr6 Zr 0.20115 0.23253 0.43369 1.00000
  Zr7 Zr 0.20115 0.76747 0.96862 1.00000
  Zr8 Zr 0.79885 0.23253 0.03138 1.00000
  Zr9 Zr 0.69510 0.36999 0.67490 1.00000
  Zr10 Zr 0.30490 0.63001 0.32510 1.00000
  Zr11 Zr 0.30490 0.97980 0.67490 1.00000
  Zr12 Zr 0.69510 0.02020 0.32510 1.00000
  Co1 Co 0.50000 0.37405 0.87405 1.00000
  Co2 Co 0.50000 0.62595 0.12595 1.00000
  Co3 Co 0.65514 0.00000 0.65514 1.00000
  Co4 Co 0.34486 1.00000 0.34486 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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