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Zr3Co5

Alexandria ALEX

Alex-ID: agm005496294 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3Co5
Alex-ID
agm005496294
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.19
ų
Cell a
5.3152
Å
Cell b
5.3152
Å
Cell c
4.1994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co5
Zr
3.00 · 37.5%
Co
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.1932
eV/atom
Corrected total energy
-62.8086
eV
Raw total energy
-62.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.4526
Total magnetisation
0.5746
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

ZrCo2 ZrCo

Computed at

2023-03-18 18:29:35.883302

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: agm005496294).

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 agm005496294
data_agm005496294
_cell_length_a     5.31517
_cell_length_b     5.31517
_cell_length_c     4.19940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.66241
_cell_volume       116.18830
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.79277 0.20723 0.50000 1.00000
  Zr3 Zr 0.20723 0.79277 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.71521 0.71521 0.50000 1.00000
  Co5 Co 0.28479 0.28479 0.50000 1.00000
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