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Zr3Co5

Alexandria ALEX

Alex-ID: agm005519366 · Space group: Cmcm (#63)

Basic Information

Formula
Zr3Co5
Alex-ID
agm005519366
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
243.22
ų
Cell a
7.4114
Å
Cell b
7.4118
Å
Cell c
4.6143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co5
Co
10.00 · 62.5%
Zr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2926
eV/atom
Formation energy
-0.0109
eV/atom
Corrected total energy
-122.7008
eV
Raw total energy
-122.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.6266
Total magnetisation
3.3063
μB

Additional Information

Prototype ID

A3B5_289_spg63

Decomposition

ZrCo2 ZrCo

Computed at

2023-07-17 18:08:24

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: agm005519366).

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 agm005519366
data_agm005519366
_cell_length_a     7.41135
_cell_length_b     7.41177
_cell_length_c     4.61434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.34935
_cell_volume       243.22183
_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
  Co1 Co 0.96532 0.22118 0.25000 1.00000
  Co2 Co 0.03472 0.77881 0.75000 1.00000
  Co3 Co 0.22123 0.96528 0.25000 1.00000
  Co4 Co 0.10367 0.10370 0.75000 1.00000
  Co5 Co 0.30784 0.69219 0.99998 1.00000
  Co6 Co 0.30784 0.69219 0.50002 1.00000
  Co7 Co 0.69218 0.30782 0.00002 1.00000
  Co8 Co 0.69218 0.30782 0.49998 1.00000
  Co9 Co 0.77877 0.03470 0.75000 1.00000
  Co10 Co 0.89631 0.89628 0.25000 1.00000
  Zr1 Zr 0.05821 0.40457 0.75000 1.00000
  Zr2 Zr 0.94185 0.59545 0.25000 1.00000
  Zr3 Zr 0.40455 0.05826 0.75000 1.00000
  Zr4 Zr 0.36223 0.36231 0.25000 1.00000
  Zr5 Zr 0.59543 0.94173 0.25000 1.00000
  Zr6 Zr 0.63777 0.63770 0.75000 1.00000
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