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ZrCoAg

Alexandria ALEX

Alex-ID: agm005680130 · Space group: Cmcm (#63)

Basic Information

Formula
ZrCoAg
Alex-ID
agm005680130
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
101.94
ų
Cell a
3.5462
Å
Cell b
3.4781
Å
Cell c
8.4459
Å
α angle
101.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCoAg
Zr
2.00 · 33.3%
Co
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.1943
eV/atom
Corrected total energy
-38.2122
eV
Raw total energy
-38.2122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
3.3558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

ZrCo Ag

Computed at

2023-06-17 06:09:41.584646

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: agm005680130).

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 agm005680130
data_agm005680130
_cell_length_a     3.54617
_cell_length_b     3.47806
_cell_length_c     8.44593
_cell_angle_alpha  101.88228
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.93844
_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 0.25000 0.90259 0.80518 1.00000
  Zr2 Zr 0.75000 0.09741 0.19482 1.00000
  Co1 Co 0.25000 0.54404 0.08807 1.00000
  Co2 Co 0.75000 0.45596 0.91193 1.00000
  Ag1 Ag 0.75000 0.29274 0.58547 1.00000
  Ag2 Ag 0.25000 0.70726 0.41453 1.00000
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